Updated on 2024/01/25

写真a

 
ISHII Yasushi
 
Organization
Faculty of Science and Engineering Professor
Other responsible organization
Physics Course of Graduate School of Science and Engineering, Master's Program
Physics Course of Graduate School of Science and Engineering, Doctoral Program
Contact information
The inquiry by e-mail is 《here
External link

Degree

  • 工学博士 ( 東京大学 )

Research History

  • 2020.6 -  

    学校法人中央大学常任理事

  • 2013.11 - 2017.10

    中央大学理工学部長

  • 2013.11 - 2017.10

    中央大学大学院理工学研究科委員長

  • 1999.4 -  

    "Professor, Chuo University"

  • 1991.4 - 1999.3

    "Associate Professor, Himeji Institute of Technology"

  • 1981.9 - 1991.3

    "Reaserach Associate, Institute for Solid State Physics, University of Tokyo"

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Professional Memberships

  • ナノ学会(超微粒子とクラスター懇談会)

  • 日本金属学会

  • アメリカ物理学会

  • 日本物理学会

Research Interests

  • Quasicrystal

  • Electronic Structure Calculation

Research Areas

  • Natural Science / Mathematical physics and fundamental theory of condensed matter physics  / Mathematical physics/Fundamental condensed matter physics

Papers

  • Superstoichiometric hydride PdH x<2 formed by electrochemical synthesis: Dissolution as molecular H2 proposed Reviewed

    N.Fukumuro, Y.Fukai, H.Sugimoto, Y.Ishii, H.Saitoh, S.Yae

    J. Alloys and Compounds   825   153830-1 - 153830-6   2020.1

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    DOI: 10.1016/j.jallcom.2020.153830

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  • First-principles Electronic Structure Calculation for Catalyst Design Invited Reviewed

    K.Nozawa, Y.Ishii

    Acc. Mater. Surf. Res.   4 ( 1 )   18 - 29   2019.1

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  • Intermetallic: A Pseudoelement for Catalysis Published as part of the Accounts of Chemical Research special issue "Advancing Chemistry through Intermetallic Compounds" Invited Reviewed

    A. P. Tsai, S. Kameoka, K. Nozawa, M. Shimoda, Y. Ishii

    ACCOUNTS OF CHEMICAL RESEARCH   50 ( 12 )   2879 - 2885   2017.12

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    A clear correlation between electronic structure and CO2 selectivity for steam reforming of methanol (SRM) was obtained with PdZn, PtZn, NiZn, and PdCd intermetallics on the basis of experiments and calculations. In order to rule out the effects of oxide supports, the intermetallic powders were simply prepared by alloying in an arc furnace followed by crushing in a mortar. PdZn and PdCd exhibit valence electronic densities of states similar to that of Cu and significant chemical shifts (larger than 1 eV) of Pd 3d states with respect to pure Pd, as verified by high-resolution hard X-ray photoelectron spectroscopy (HXPS) measurements and density functional theory (DFT) calculations. Consequently, they show the similar high selectivity of CO2 for the SRM reaction. However, this is not the case for PtZn and NiZn because of the slight differences in their valence electronic structures from that of PdZn. The interval between the Fermi level and the top of the d band is closely related to the selectivity of CO2 for the SRM: the larger the interval is, the higher is the selectivity of CO2. According to DFT calculations for bulk PdZn performed by Chen et al. ( Phys. Rev. B 2003 , 68 , 075417 ), the (111) and (100) surfaces exposing Zn and Pd in an equimolar ratio are more stable than the (001) or (110) surfaces terminated by alternative Zn or Pd layers. First-principles slab calculations for PdZn, PtZn, and NiZn show that bond breaking on the surface leads to a reduction in the d bandwidth but that the d band for stable (111) or (100) surfaces remains essentially unchanged from that of the bulk. It is intriguing that PdZn and PdCd do not contain Cu but show similar valence electronic structure and catalytic selectivity, and hence, a concept is proposed where PdZn and PdCd are regarded as pseudoelements of Cu. The basis of this concept is like electronic structure, like catalysis, which has been demonstrated by experiments and calculations. This is a logical way to enable us to look for new catalysts in which precious metals are partially or completely replaced by base metals. We do not expect that this concept can be applied to all catalytic reactions, but this approach is one of most promising ways to derive a better understanding of the origin of catalytic mechanisms and eventually allow us to design useful catalysts intentionally in the future. This Account reviews the authors' published works on this topic.

    DOI: 10.1021/acs.accounts.7b00476

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  • Intermetallic: A Pseudoelement for Catalysis Reviewed

    A.P.Tsai, S.Kameoka, K.Nozawa, M.Shimoda, Y.Ishii

    Acc. Chem. Res.   50   2879 - 2885   2017.12

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  • Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal Reviewed

    Kazuki Nozawa, Yasushi Ishii

    13TH INTERNATIONAL CONFERENCE ON QUASICRYSTALS (ICQ13)   809   012018   2017

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    The initial stage of the growth of a Bi overlayer on the fivefold surface of icosahedral Ag-In-Yb quasicrystal is studied using the first-principles density functional calculation. Comparing to the previous study about Pb adsorption on the same surface, it turns out that Bi is bound stronger than Pb on the surface, and small differences are found in the relative magnitude of the adsorption energy of some stable sites. Those may lead some differences in the sequence of the growth in the initial stage, it is concluded that the under- and first-layers observed in the growth of Pb are formed also in the Bi case.

    DOI: 10.1088/1742-6596/809/1/012018

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  • Adsorption Structure and Electronic Structure of Ethylene on Pt3Ti(001) and PtTi3(001) Surfaces: a DFT Study Reviewed

    Kaoru Fujiwara, Yoshiaki Miyawaki, Kazuki Nozawa, Yasushi Ishii

    MATERIALS TRANSACTIONS   56 ( 4 )   479 - 484   2015

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:JAPAN INST METALS  

    Adsorption structure and electronic structure of ethylene on Pt3Ti(001) and PtTi3(001) intermetallic compounds surfaces are studied in terms of density functional calculations. In both intermetallic compounds, adsorption energy of bridge and hollow sites are larger than that of the atop sites. Moreover, obtained adsorption energy and the C-C separations at most sites on both intermetallic compounds are larger than those reported for Pt(111). Analyzing the surface LDOSs, it turns out that the bimodal density of states made by the occupied Pt d-states and unoccupied Ti d-states are effectively interact with the HOMO and LUMO of ethylene, which are bonding and anti-bonding states of the pi-bond between carbon atoms, and then leading the elongated C-C bond and large adsorption energy. Larger adsorption energy at bridge and hollow sites is also understood in the same way. Although we found out the possibility that the bimodal density of states realized in intermetallic compounds composed of early and late transition metals is effective for molecular dissociation reaction generally, no clear evidence indicating the experimentally reported higher catalytic activity of Pt3Ti than PtTi3 and Pt in the ethylene hydrogenation is obtained in this study.

    DOI: 10.2320/matertrans.MF201406

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  • Templated three-dimensional growth of quasicrystalline lead Reviewed

    H. R. Sharma, K. Nozawa, J. A. Smerdon, P. J. Nugent, I. McLeod, V. R. Dhanak, M. Shimoda, Y. Ishii, A. P. Tsai, R. McGrath

    NATURE COMMUNICATIONS   4   2013.11

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    Quasicrystals, materials with aperiodic long-range order, have been found in intermetallics, soft materials such as colloids and supermolecules, and also in two-dimensional monolayer films. Here we present the first example of three-dimensional growth of a single-element quasicrystalline film. Using a hitherto unexplored template, the icosahedral Ag-In-Yb quasi-crystal, and various experimental techniques combined with theoretical calculations of adsorption energies, we find that lead atoms deposited on the surface occupy the positions of atoms in the rhombic triacontahedral cluster, the building block of the substrate, and thus grow in layers with different heights and adsorption energies. We show that the adlayer-adlayer interaction is crucial for stabilizing this epitaxial quasicrystalline structure. The finding opens an avenue for further investigation of the impact of the aperiodic atomic order over periodic order on the physical and chemical properties of materials.

    DOI: 10.1038/ncomms3715

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  • Effect of electronic structures on catalytic properties of CuNi alloy and Pd in MeOH-related reactions Reviewed

    An-Pang Tsai, Tomofumi Kimura, Yukinori Suzuki, Satoshi Kameoka, Masahiko Shimoda, Yasushi Ishii

    JOURNAL OF CHEMICAL PHYSICS   138 ( 14 )   144701   2013.4

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    We investigated the catalytic properties of a CuNi solid solution and Pd for methanol-related reactions and associated valence electronic structures. Calculations and X-ray photoelectron spectroscopy measurements revealed that the CuNi alloy has a similar valence electronic structure to Pd and hence they exhibited similar CO selectivities in steam reforming of methanol and decomposition of methanol. Samples prepared by various processes were found to have similar CO selectivities. We conjecture that alloying of Cu and Ni dramatically alters the valence electronic structures, making it similar to that of Pd so that the alloy exhibits similar catalytic properties to Pd. First-principles slab calculations of surface electronic structures support this conjecture. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798932]

    DOI: 10.1063/1.4798932

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  • Hydrodynamic structure factor for two-dimensional decagonal quasicrystals Reviewed

    Andreas Chatzopoulos, Hans-Rainer Trebin, Yasushi Ishii

    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS   250 ( 2 )   291 - 304   2013.2

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:WILEY-V C H VERLAG GMBH  

    The dynamic and static structure factors for two-dimensional decagonal quasicrystals (QCs) are calculated based on the hydrodynamic model. Explicit formulae with algebraic decay, which is characteristic in lower dimensions, are obtained. The sound-wave and diffusive-mode contributions are analyzed separately. It is shown that the phononphason coupling yields the characteristic anisotropy in the structure factors. If one assumes the phasonic diffusion constant of the order of magnitude typical for metallic QCs, however, the phasonic contribution is expected only at very small frequencies and hence more likely to be observed in the time domain than in the frequency domain.

    DOI: 10.1002/pssb.201248275

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  • Catalytic Properties Dominated by Electronic Structures in PdZn, NiZn, and PtZn Intermetallic Compounds Reviewed

    Kazuki Nozawa, Naruki Endo, Satoshi Kameoka, An Pang Tsai, Yasushi Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   80 ( 6 )   064801   2011.6

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    The catalytic functions of Pd are completely modified by alloying with Zn, and PdZn exhibits comparable catalytic selectivity to Cu in the steam reforming of methanol (SRM). We perform theoretical and experimental studies to confirm our previous argument that the position of the d-band is a significant factor determining catalytic properties. First-principles slab calculations for M-Zn (M = Pd, Ni, Pt) reveal that the bond breaking on the surface leads to some reduction in the d-bandwidth, but that the position of the d-band for stable surfaces remains essentially unchanged from that of the bulk. The origin of the dramatic change in the electronic structure caused by alloying is theoretically demonstrated. Our previous argument is experimentally examined not only in SRM, but also in elemental reactions such as CO and H-2 adsorptions. Magnetic measurements also indicate the importance of the d-band position in SRM.

    DOI: 10.1143/JPSJ.80.064801

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  • Electronic structure of Mg-Zn-based compounds Reviewed

    Yasushi Ishii, Zoltan Dankhazi, Esther Belin-Ferre

    PHILOSOPHICAL MAGAZINE   91 ( 11 )   1643 - 1652   2011

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    We present a comparison between calculated densities of states of the Laves phase MgZn(2) and hexagonal Mg(28)Zn(65)Y(7) and experimental results obtained using both X-ray emission and photoabsorption spectroscopy techniques. We show that there is general agreement between both sets of data for both alloys. We also point out that the two samples retain a metallic character, yet the hexagonal approximant of the Mg-Zn-Y quasicrystal family is less metallic than the Laves phase.

    DOI: 10.1080/14786435.2010.527307

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  • Theoretical studies on clean and adsorbed surfaces of Ag-In-Yb Reviewed

    Kazuki Nozawa, Yasushi Ishii

    PHILOSOPHICAL MAGAZINE   91 ( 19-21 )   2913 - 2919   2011

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    The adsorption structure of Pb atoms on the five-fold surface of a AgInYb quasicrystal is studied using a first-principles calculation. The aperiodic five-fold surface is replaced by a cluster model, following the quasicrystal model by Takakura et al. The potential energy surface (PES) for a single Pb adsorption reflects the five-fold symmetry of the substrate. The most preferred adsorbed site is a five-fold hollow site surrounded by three In and two Yb atoms, and the most preferred sites form a pentagon with edge length 9.9 angstrom. The PES for the second adsorbed atom is calculated to examine the effects of interadsorbate interaction. It turns out that the interadsorbate interaction is limited, and it does not change the PES essentially. Thus, at low coverage, the Pb atoms presumably adsorb onto the five-fold hollow sites, forming a Pb pentagon with edge length 9.9 angstrom around the cluster center. Possible adsorption structures at higher coverage are also discussed.

    DOI: 10.1080/14786435.2010.505182

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  • Structure-Induced Covalent Bonding in Al-Li Compounds Reviewed

    Kazuki Nozawa, Yasushi Ishii

    PHYSICAL REVIEW LETTERS   104 ( 22 )   226406   2010.6

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    Formation mechanism of a deep pseudogap in the electronic density of states of the Al-Li Bergman and Zintl compounds is discussed with an emphasis on the differences among isostructural Al-Mg compounds. Since Li scatters electrons very weakly in comparison with Al and Mg, the potential landscape for electrons in Al-Li compounds is not that of the entire close-packed structure but that of the Al sublattice, which is a rather porous network like the diamond lattice. The porous network structure realized by the chemical decoration of close-packed structures enhances the covalent nature of electronic structures, hence the deep pseudogap in the electronic density of states. A concept of structure-induced covalent bonding in a network realized by the chemical decoration of close-packed structures may provide a novel picture in the electronic structures of complex intermetallic compounds.

    DOI: 10.1103/PhysRevLett.104.226406

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  • Valence band structure of the icosahedral Ag-In-Yb quasicrystal Reviewed

    H. R. Sharma, G. Simutis, V. R. Dhanak, P. J. Nugent, C. Cui, M. Shimoda, R. McGrath, A. P. Tsai, Y. Ishii

    Phys. Rev. B   81   104205   2010.2

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  • Dynamical Mean Field Theory for d Electrons on Cubic Lattices with Realistic Electron Hopping and Interaction Reviewed

    Hikaru Sakoda, Yasushi Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   79 ( 1 )   014701   2010.1

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    The noncrossing approximation (NCA) for solving an impurity problem of interacting electrons is applied to the dynamical mean field theory for a d-electron system on cubic lattices. Anisotropy in the hopping integrals as well as intraatomic Coulomb interactions and the crystalline field splitting of d orbitals are fully considered. Single-particle excitation spectra are calculated for various occupations of the d band and discussed with reference to the multiplet spectra obtained in the NCA calculation and the k-dependent spectra. Differences in the results of the NCA and the iterative perturbation theory are discussed.

    DOI: 10.1143/JPSJ.79.014701

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  • Electronic Structures and Stability of Ag-In-Ca Surfaces Reviewed

    K. Nozawa, Y. Ishii

    6TH INTERNATIONAL CONFERENCE ON APERIODIC CRYSTALS (APERIODIC'09)   226   012030   2010

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    Surface properties and stability of quasicrystal-related complex metallic compounds Ag-In-Ca has been studied theoretically. Optimal structures of surface is obtained by relaxing the atoms in a slab to their force-free positions by the first-principles method. It is found that, after relaxation, In is at topmost position near the vacuum, Ag intrudes into the bulk and Ca is located at intermediate layers between In and Ag. To simulate STM images for the slab model, we calculate the charge distribution constructed from the electronic states in an appropriate energy range. We find that bright contrast is observed on different subsets of the In sites on surface for the charge distributions calculated from occupied and unoccupied states. Roles of the low-lying unoccupied Ca-3d states and the sp-d hybridization on surface electronic structures are discussed.

    DOI: 10.1088/1742-6596/226/1/012030

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  • First-principles study for effect of lattice defects on the crystal structure of the Zn-Sc cubic crystalline approximant Reviewed

    Kazuki Nozawa, Yasushi Ishii, Kenji Makoshi

    6TH INTERNATIONAL CONFERENCE ON APERIODIC CRYSTALS (APERIODIC'09)   226   012031   2010

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    Effects of impurity and vacancy introductions are investigated by the first-principles structural relaxation. Studied concentration of the lattice defects is 0.6 at%. As the impurity, a Cu atom is substituted for a Zn atom in Zn6Sc. For this concentration, the plausible candidate site of Cu substitution is the glue site distributing in the interstitial region between icosahedral clusters. The most stable vacancy site is the core of the icosahedral cluster. Some of the introduced vacancies migrate several angstrom and reach the core. A special site being outside the core plays an important role for the vacancy migration. The vacancy introduced near this site migrates to the core. Significant Zn-Zn bonds are found in the charge density map. The stability of the defect-introduced structure is discussed in terms of a breaking of this bond.

    DOI: 10.1088/1742-6596/226/1/012031

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  • First-principles studies for structural transitions in ordered phase of cubic approximant Cd6Ca Reviewed

    K.Nozawa, Y.Ishii

    J. Phys. Condensed Matter   20   315206   2008.5

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  • Electronic structures of Al-based transition metal compounds and effective valence of transition elements Reviewed

    Kaoru Watanabe, Yasushi Ishii

    ZEITSCHRIFT FUR KRISTALLOGRAPHIE   223 ( 11-12 )   739 - 741   2008

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:OLDENBOURG VERLAG  

    Electronic structures of Al-TM (transition metal) compounds with rather simple B2, L1(2) and A15 structures are studied. Focusing on the energy bands, which are not hybridized strongly with the TM-d bands, we estimate the number of electrons occupying the states below the gap induced by periodic potentials and hence obtain the average number of valence electrons per atom e/a. Although the values of e/a obtained for the different structures are scattered in spite of combination of the same chemical species, these values are obtained if one assumes similar negative values for effective valence of TM. Roles of the interference effect opening the gap in the nearly-free-electron bands are discussed.

    DOI: 10.1524/zkri.2008.1045

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  • Ab initio studies on orientational ordering in cubic Zn-Sc Reviewed

    Tadashi Hatakeyama, Kazuki Nozawa, Yasushi Ishii

    ZEITSCHRIFT FUR KRISTALLOGRAPHIE   223 ( 11-12 )   830 - 832   2008

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    Complex cubic compounds Zn(6)Sc and Cd(6)M (M = Yb, Ca, Y, rare earth) arc approximant crystals of Zn- and Cd-based quasicrystals. A low-temperature structural transition has been observed for these compounds universally and is considered to be due to orientational ordering of an atomic shell in the icosahedral cluster. To get microscopic information on structure and orientational ordering of the atomic shell in the icosahedral cluster, the first-principles structural relaxation for Zn(6)SC is carried out. We obtain variety of favorable structures for different lattice constants. The results are compared with those for isostructural Cd(6)Ca obtained in the previous work. We stress differences between Zn(6)Sc and Cd(6)Ca and discuss their possible consequences on phase diagrams.

    DOI: 10.1524/zkri.2008.1058

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  • Dynamic properties of Al-Ni-Co decagonal quasicrystals modelled by ab initio interatomic pair potentials Reviewed

    Seiji Hiramatsu, Yasushi Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   76 ( 3 )   034601   2007.3

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    Vibrational spectra of realistic structural models for ternary Al-Ni-Co decagonal quasicrystals are studied. A bunch of dispersion-less modes is obtained above a few meV, which is extremely low in comparison with usual optic modes. Analyzing the local vibrational density of states at an individual atomic site, we identify several Al sites where low- and high-frequency vibrations are localized. The localized vibrations are attributed to the strong Al-TM interaction and the local atomic arrangements realized in the complex structures. Low-frequency dispersion-less modes are of special interest in relation to the phason degrees of freedom in QC but no signature of large atomic motion causing the phasonic tile flip is obtained in the low-frequency localized vibrational modes.

    DOI: 10.1143/JPSJ.76.034601

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  • Theoretical prediction of phase diagrams for Al-Co-Ni decagonal quasicrystals Reviewed

    Seiji Hiramatsu, Yasushi Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   75 ( 5 )   054602   2006.5

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    Atomic structures of Al-Co-Ni decagonal quasicrystals are studied theoretically by Monte-Carlo type of calculation in a wide range of the atomic composition. It is found that two different tiling structures are obtained depending on the composition. A ternary phase diagram is obtained. It is discussed that the tiling structures are selected to avoid the non-ideal tile decoration introduced by a change of the Al concentration. A decagonal cluster with TM and Al pentagons at the center is found as a characteristic structural unit in the Co-rich samples and it is shown that the Al-transition metal interaction favors the atomic arrangement of the decagonal cluster.

    DOI: 10.1143/JPSJ.75.054602

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  • First-principles studies on orientational ordering of atomic clusters in Cd6Ca Reviewed

    K Nozawa, Y Ishii

    PHILOSOPHICAL MAGAZINE   86 ( 3-5 )   615 - 620   2006.1

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    First-principles structural optimizations are carried out for 1/1 cubic approximant Cd6Ca. Newly proposed structure by Gomez and Lidin is used as the starting structure for the structural optimizations. The optimized structure is more stable than the non-optimized one by several eV. Two structures, which are almost degenerate before the structural optimizations, are split by about 100meV per unit cell after the structural optimizations. Clusters are deformed to relax interatomic distances and most of the neighbouring Cd-Cd distances close to that of hcp-Cd. Relaxed structures of clusters depend on the structure of the innermost shells of adjacent clusters.

    DOI: 10.1080/14786430500255955

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  • Non-icosahedral ordering of transition elements in Zn-TM-Sc quasicrystals Reviewed

    Y Ishii, K Nozawa, T Fujiwara

    PHILOSOPHICAL MAGAZINE   86 ( 3-5 )   693 - 699   2006

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    Icosahedral quasicrystals ( QC) are obtained in ternary Zn-M-Sc alloys with various kinds of third element M which may be substituted for Zn. Electronic structures of cubic approximants Zn-M-Sc with M Fe substituted for Zn at several sites are studied theoretically. It is found that the binding energies in a range of 7-9 eV per atom are gained by substitution of Fe. However, the energy difference is not sufficiently large to conclude selectivity of atomic sites for Fe substitution. The spin-polarized calculations do not suggest any signature of strong magnetism observed in the experiment. When Fe atoms occupy a pair of the sites at a very short distance, formation of the Fe complex induces further stabilization of the system.

    DOI: 10.1080/14786430500290820

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  • PdZn=Cu: Can an intermetallic compound replace an element? Reviewed

    AP Tsai, S Kameoka, Y Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   73 ( 12 )   3270 - 3273   2004.12

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    An intermetallic compound, PdZn, exhibits a similar valence electron density of states as pure Cu, which has been confirmed by energy band calculation and X-ray photoelectron spectroscopy. The catalytic function was verified to be identical for PdZn and Cu. This explains the origin of the high selectivity of PdZn for the steam reforming of methanol (SRM), CH3OH + H2O --&gt; 3H(2) + CO2, a chemical reaction for which Cu is known to be one of the best catalyst; namely, PdZn is catalytically equivalent to Cu. Compared with PdZn, PtZn and NiZn, which have the same crystal structure but different valence band structures, exhibit a poorer selectivity of CO2. This suggests that the catalytic function, at least for SRM, is solely governed by the valence band structure of the catalyst. A simple but very important principle has been derived that an intermetallic compound may be logically designed by band structure calculation, aiming at replacing a selected metallic element without changing the catalytic function. Using this principle, we designed a compound, PdCd, which exhibits a similar valence electron density of state and selectivity for SRM with Cu.

    DOI: 10.1143/JPSJ.73.3270

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  • Ab initio studies in chemical bonding in Cd- and Zn-based quasicrystals Reviewed

    Y.Ishii, T.Fujiwara

    J. Non-cryst. Solids   334&335   336 - 341   2004.1

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  • First-principles structural optimization of cubic approximant Cd6Ca Reviewed

    K Nozawa, Y Ishii

    QUASICRYSTALS 2003-PREPARATION, PROPERTIES AND APPLICATIONS   805   47 - 51   2004

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    Language:English   Publishing type:Research paper (international conference proceedings)   Publisher:MATERIALS RESEARCH SOC  

    First-principles structural optimization is carried out for cubic Cd6Ca crystal with 168 atoms in a unit cell. The unit cell of Cd6Ca involves two four-layered icosahedral atomic clusters and 36 glue Cd atoms. Calculations are performed to determine energy cost owing to different orientations of the Cd tetrahedron, which is the innermost shell of the icosahedral cluster. Energetically favorable ordering of central Cd tetrahedra is such that the nearest neighboring tetrahedra is oriented in an anti-parallel fashion. As a result of the structural optimization, significant changes of atomic positions are observed in the first and second shells. The optimal nearest neighbor interatomic distance between the first and second shells is found to be close to the nearest neighbor distance of pure Cd. It is found that the pseudogap, in the total density of states is enhanced as a result of the structural relaxation.

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  • Chemical bonding and pseudogap in Zn- and Cd-based compounds with complex hexagonal structures Reviewed

    Y Ishii, K Nozawa, T Fujiwara

    QUASICRYSTALS 2003-PREPARATION, PROPERTIES AND APPLICATIONS   805   129 - 134   2004

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    Language:English   Publishing type:Research paper (international conference proceedings)   Publisher:MATERIALS RESEARCH SOCIETY  

    Electronic structures of hexagonal Zn-Mg-Y and Cd58Y13 compounds are studied by first-principles calculations. Both of the systems show deep pseudogap in the electronic density of states near the Fermi level and considered to be stabilized electronically. To illustrate bonding nature of electronic wavefunctions, the crystal orbital Hamilton population (COHP) is calculated for neighboring pairs of atoms in the unit cell. It is found that the bonding nature is changed from bonding to anti-bonding almost exactly at the Fermi level for Zn-Zn and Cd-Cd bonds. On the contrary, for Zn/Cd-Y bonds, both of the states below and above the pseudogap behave as bonding ones. Possible effects of the p-d hybridization are discussed.

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  • Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands Reviewed

    T Fujiwara, S Yamamoto, Y Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   72 ( 4 )   777 - 780   2003.4

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    The iterative perturbation theory of the dynamical mean field theory is generalized to arbitrary electron occupation for multi-orbital Hubbard bands. We present numerical results for doubly degenerate E-g bands on a simple cubic lattice. The spectrum shows the electron ionization and affinity levels of different electron occupations. For sufficiently large Coulomb interaction, a gap opens in the spectrum at an integer filling of electrons and the system becomes an insulator. The present scheme is easily combined with electronic structure theory in the local spin density approximation.

    DOI: 10.1143/JPSJ.72.777

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  • Transport properties of the three-dimensional Penrose lattice Reviewed

    Y Arai, Y Ishii

    JOURNAL OF ALLOYS AND COMPOUNDS   342 ( 1-2 )   374 - 376   2002.8

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    Transport properties of the three-dimensional (3-D) quasiperiodic systems have been studied for the 3-D Penrose lattice at zero temperature. The linear scaling with respect to the sample width (cross-section) is observed, With increasing sample width, the conductance fluctuation as a function of the Fermi energy is suppressed and a smooth energy dependence is obtained for larger samples. This suggests that the transport properties of the 3-D quasiperiodic systems are less anomalous than those of the low-dimensional quasiperiodic systems. The sample-length dependence of the conductance is, on the other hand, not that expected for extended Bloch waves and the conductance decreases with increasing sample length. (C) 2002 Elsevier Science B.V. All rights reserved.

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  • Electronic structures of large approximants of Zn-Mg-Y Reviewed

    K Oshio, Y Ishii

    JOURNAL OF ALLOYS AND COMPOUNDS   342 ( 1-2 )   402 - 404   2002.8

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    Zn-Mg-RE (RE=Y or rare-earth elements) alloys form a series of unique hexagonal crystals (approximants) in a composition range close to icosahedral quasicrystals. We studied the electronic structures of the hexagonal Zn-Mg-Y alloy with lattice parameters a = 14.6 Angstrom and a = 23.5 Angstrom. It was found that a pseudogap is formed in the electronic density of states at the Fermi energy. Localization of the valence electron density is found between Zn atoms at particular sites. We speculate that such bonding states between Zn-atom pairs is responsible for stabilizing quasicrystals. (C) 2002 Elsevier Science B.V. All rights reserved.

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  • Electronic structures of Cd-based quasicrystals and approximants Reviewed

    Y Ishii, T Fujiwara

    JOURNAL OF ALLOYS AND COMPOUNDS   342 ( 1-2 )   343 - 347   2002.8

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    Electronic structures of cubic Cd6M (M=Yb, Mg and Y), which are approximant crystals of newly discovered Cd-based quasicrystals, are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying unoccupied d states. This leads to the conclusion that the cohesion of the Cd-based compounds is certainly due to the hybridization of the d states with a wide sp band. Cd6M is composed of clusters of icosahedral shape, as are most approximant crystals, but a core of the cluster is of non-icosahedral symmetry. It is found that the atoms in the non-icosahedral core are rather weakly bound and do not play an important role in stabilizing the cluster and its packing. Stability of Zn17Sc3, which has a similar structure to Cd6M but has no non-icosahedral core, is understood in the same context as Cd6M. (C) 2002 Elsevier Science B.V. All rights reserved.

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  • Atom Cluster Arrangement in a 2/1 Approximant in Al-Zn-Mg Alloy System Reviewed

    K.Hiraga, K.Sugiyama, Y.Ishii

    Philos.Mag. Lett.   82   341 - 347   2002.4

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  • Electronic structures and cohesion mechanism of Cd-based quasicrystals Reviewed

    Y Ishii, T Fujiwara

    JOURNAL OF NON-CRYSTALLINE SOLIDS   312-14   494 - 497   2002

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    Electronic structures of cubic Cd(6)M (M = Yb, Ca and Mg), which are approximant phases of newly discovered Cd-based quasicrystals, are studied by the tight-binding linear muffin-tin orbitals method. It is found that stabilization due to alloying is obtained when M is an element with low-lying unoccupied d states. Although a shallow dip in the density of states appears near the Fermi level and the diameter of the Fermi sphere coincides with the (222100) and (311111) reciprocal lattice vectors, the Brillouin-zone-Fermi-sphere interaction does not play a principal role in the Cd-based systems, because neither a distinct dip nor additional stabilization due to alloying is obtained for isostructural Cd-Mg. These observations lead to the conclusion that the cohesion of the Cd-based compounds is certainly due to the hybridization of the d states of Yb/Ca with a wide sp band. (C) 2002 Elsevier Science B.V. All rights reserved.

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  • Hybridization mechanism for cohesion of Cd-based quasicrystals Reviewed

    Y Ishii, T Fujiwara

    PHYSICAL REVIEW LETTERS   87 ( 20 )   2001.11

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    The cohesion mechanism of cubic approximant crystals in newly discovered binary quasicrystals, Cd6M (M = Yb or Ca), is studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying unoccupied d states. This leads to the conclusion that the cohesion of Cd-based compounds is due to hybridization of the d states of Yb and Ca with a wide sp band. The Hume-Rothery mechanism does not play a principal role in the stability because neither a distinct pseudogap nor stabilization due to alloying is obtained for isostructural Cd-Mg. In addition to the electronic origin, matching of the atomic size is very crucial for quasicrystal formation in Cd-based compounds.

    DOI: 10.1103/PhysRevLett.87.206408

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  • X-ray diffraction study of a phason strain in an Al-Cu-Fe icosahedral quasicrystal Reviewed

    M Jono, Y Matsuo, K Yamamoto, Y Ishii

    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES   81 ( 11 )   2577 - 2590   2001.11

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    Detailed examinations of the peak profiles and the positions of the Bragg peaks are carried out with the X-ray diffractometer for single-grain samples of the Al-Cu-Fe icosahedral quasicrystal. Notable peak shifts from the ideal positions with linear Q(perpendicular to) dependence are observed along the fivefold directions. This means that the sample contains linear phason strain. The amplitude of the linear phason strain is estimated as -0.0543, which is close to a theoretical value for the phason-strain-inducing transformation from the icosahedral phase to the pentagonal phase (P2 phase), -1/tau (6). The two-dimensional intensity distributions around the Bragg peaks on the twofold, threefold and fivefold axes are interpreted as consequences of the phason-strain-inducing pentagonal deformation.

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  • Relationship between phason strain and approximant crystal structure in Co-rich Al-Ni-Co decagonal phase Reviewed

    Y. Matsuo, Y. Nishimura, K. Yamamoto, Y. Ishii

    Materials Transactions   42 ( 9 )   2008 - 2012   2001

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    Peak broadening and the peak positions of the Bragg reflections were studied with the high-resolution X-ray diffraction method for the decagonal Al72.7Ni8.5Co18.8 quasicrystal. The full-widths at half-maximum (FWHM) of the Bragg reflections along the longitudinal direction (L), which is perpendicular to the periodic axis, have no Q∥ or Q⊥ dependences. On the other hand, notable peak shifts from ideal Bragg peak positions with linear Q⊥ dependence were observed. This means that the Al72.7Ni8.5Co18.8 decagonal phase has linear phason strains. According to the absolute values of the linear phason strains, the transformation from the decagonal phase to an approximant crystal is discussed.

    DOI: 10.2320/matertrans.42.2008

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  • Anisotropic phasonic diffuse scattering from decagonal quasicrystals Reviewed

    Y Ishii

    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING   294   377 - 380   2000.12

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    In spite of its isotropic elastic (phonon) properties, anisotropic diffuse scattering is observed in icosahedral quasicrystals and interpreted as a consequence of softening of a particular mode of phasons near hydrodynamic instability. In a decagonal case, the phason elastic energy is isotropic and no anisotropic phason disorder is expected. We show that, nevertheless, the anisotropic diffused scattering from the decagonal quasicrystals is expected through the phason-phonon coupling. We calculate a line shape of the diffuse scattering based on the elasticity theory for 10/mmm and (10) over barm(2) symmetries. Physical meanings of such diffuse scattering are discussed in contrast to Huang scattering. (C) 2000 Elsevier Science B.V. All rights reserved.

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  • A phason strain in an Al-Cu-Fe icosahedral quasicrystal Reviewed

    M Jono, Y Matsuo, Y Ishii

    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING   294   680 - 684   2000.12

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    The peak profiles and peak positions for an icosahedral Al-Cu-Fe single quasicrystal were measured using a high-resolution four-circle X-ray diffractometer. Notable peak shifts from the ideal Bragg positions with Q(perpendicular to) dependence were observed only for the reflections on the five-fold axis. This means that the specimen has the linear phason strain along the five fold direction. The amplitude of this linear phason strain is estimated as -0.0543 by using matrix elements for I-h to D-5d deformation. This value corresponds to the phase transformation from the icosahedral phase to the pentagonal phase. Furthermore, two-dimensional intensity distributions around the Bragg reflections on the two-, three- and five-fold axes are well interpreted with this deformation scheme. (C) 2000 Elsevier Science S.A. All rights reserved.

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  • Anomalous-X-ray scattering associated with short-range order in an Al70Ni15Co15 decagonal quasicrystal Reviewed

    H Abe, N Tamura, D Le Bolloc'h, SC Moss, Y Matsuo, Y Ishii, JM Bai

    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING   294   299 - 302   2000.12

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    The diffuse scattering around Bragg reflections was observed in a single decagonal quasicrystal of Al70Ni15Co15 using anomalous-X-ray scattering. The intensities of diffuse scattering vary with the three incident X-ray wavelengths, near the Co K-edge and the Ni K-edge and between them. The contrast of diffuse scattering shows the existence of atomic short-range order (SRO) between Ni and Co. The distributions of diffuse scattering are anisotropically modulated and the diffuse shapes vary from one reciprocal lattice point to another. in quasicrystals, anisotropic diffuse shapes derive from phason strain. It is concluded that both SRO and phason strains exist in Al70Ni15Co15. in addition, as the first neighbor of Ni, Ni is preferred to Co statistically, since SRO intensities appear about zone-centers, i.e. there is local clustering of these species. (C) 2000 Elsevier Science B.V. All rights reserved.

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  • Hydrogen Storage in Pd Clusters Reviewed

    N.Watari, S.Ohnish, Y.Ishii

    J.Phys. Condensed Matter   12   6799 - 6823   2000.6

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  • Hydrogen Storage in Pd Clusters Reviewed

    N.Watari, S.Ohnish, Y.Ishii

    J.Phys. Condensed Matter   12   2000.6

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  • Atomic and electronic structures and dynamics in liquid alloys near eutectic point Reviewed

    Yasushi Ishii, Teruhisa Takanaga

    Journal of the Physical Society of Japan   69 ( 10 )   3334 - 3341   2000

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    Electronic structures and dynamics in liquid alloy SnxPb100-x near the eutectic point (x = 73.9) are studied in the first-principles molecular dynamics. Position of the first peak in the calculated partial radial distribution function agrees with the experimental one for pure liquid metals while its height and shape suggest more disordered local structures. No appreciable segregation of particular elements is observed. The electronic structure is essentially metallic with separated s-and p-bands, which are characteristic in heavy group-IV elements with strong relativistic effects on the valence electrons. Bond charge indicative of the covalent nature of the electronic states is found in a snapshot of the valence charge density but a life time of such bonding is at most several tenths of psec, which is of the order of magnitude of the atomic vibrations.

    DOI: 10.1143/JPSJ.69.3334

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  • Superlattice Ordering by Displacive Modulation in Quasicrystals Reviewed

    Y.Ishii

    Proc. Of Aperiodic'97   557 - 561   1998.10

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  • Spatial and magnetic orderings in dipolar fluid film Reviewed

    Y Ishii

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   67 ( 9 )   3050 - 3054   1998.9

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    A system of spherical particles with dipoles moving in a plane is studied by Monte-Carlo simulation. The particles interact with each other through the long-range dipole interaction an appropriate core repulsive potential. The anisotropy in the dipole interaction favors a chain-like structure of particles with the dipoles oriented along the chain. Growth of chain-like aggregates and the uniaxial (nematic) ordering of the system as well as the ordering of dipoles are investigated as functions of temperature. It is concluded that neither the dipolar ordering nor the uniaxial bond-orientational one can he long-ranged in a thermodynamical system.

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  • Low-Energy Phason Dynamics in Quasicrystals Reviewed

    Y.Ishii

    Proc. of the 6th Int. Conf. on Quasicrystals (edited by S.Takeuchi and T.Fujiwara)   459 - 462   1998.4

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  • Investigation of phason strains in decagonal Al-Pd-Mn single quasicrystals by means of x-ray diffraction Reviewed

    Y Matsuo, K Yamamoto, Y Ishii

    JOURNAL OF PHYSICS-CONDENSED MATTER   10 ( 5 )   983 - 994   1998.2

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    A careful examination of the peak profiles, peak shifts and peak separations of Bragg reflections, which are inherent in the disordering of quasicrystal, is carried out using an x-ray diffraction method for decagonal Al-Pd-Mn single quasicrystals. The full widths at half-maximum (FWHM) of the Bragg reflections along the longitudinal direction (L) have no Q(parallel to)- or Q(perpendicular to)-dependence whereas those for both transverse directions, which are perpendicular to the L direction in an aperiodic plane and with a periodic axis, have linear Q(parallel to)-dependence. Notable peak shifts and separations of Bragg reflections are observed. The absolute values of the shifts are found to be proportional to Q(perpendicular to). The peak shifts and separations are analysed in terms of linear phason strains.

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  • Electronic structures of heavy-metal clusters Reviewed

    Y. Ishii, N. Watari, S. Ohnishi

    Surface Review and Letters   3 ( 1 )   335 - 340   1996

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    The electronic structures of small Hg and Pb clusters are studied by the first-principle calculations within the local density-functional approximation. It is found that the stable structure of Hg19 cluster is not polyicosahedral but hexagonal close-packed although the bonding nature is still atom-like with no significant sp-hybridization. The stability of a doubly charged Pb cluster is discussed in connection with the electronic shell-model description. We conclude that the stability of Pb clusters is determined by complicated correlation between the atomic and electronic structures, and the electronic shell model cannot be applied straightforwardly.

    DOI: 10.1142/S0218625X96000619

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  • Numerical Tests for Theories to Go beyond the Local-Density Approximation in the Density Functional Formalism Reviewed

    Y.Ishii

    Computational Physics as a New Frontier in Condensed Matter Research (edited by H.Takayama et al.)   57 - 66   1995.4

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  • Dynamics of phason relaxation on Penrose lattice Reviewed

    Y Ishii

    PROCEEDINGS OF THE 5TH INTERNATIONAL CONFERENCE ON QUASICRYSTALS   359 - 362   1995

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    We study how the phason fields are relaxed in a disordered Penrose tiling and how the quasicrystalline order grows by computer simulation. It is assumed that the ground state is quasiperiodic and matching-rule violation costs energy. We find that dynamics is completely different in systems with and without the double-double arrow mismatches. This difference comes from energetics that the motion of the double-double arrow mismatches involves surmounting an energy barrier while the single-single arrow mismatches can move freely.

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  • Stochastic Model of Phason Disorder in Quasicrystals Reviewed

    Y.Ishii

    Physica A   203   627 - 639   1994.4

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  • GROWTH-INDUCED PHASON DISORDER IN QUASICRYSTALS

    Y ISHII

    QUASICRYSTALS AND IMPERFECTLY ORDERED CRYSTALS   150   355 - 365   1994

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  • SELF-INTERACTION CORRECTION FOR AN IMPURITY RESONANCE STATE IN METALS Reviewed

    T MIYAZAKI, K TERAKURA, Y ISHII

    PHYSICAL REVIEW B   48 ( 23 )   16992 - 17000   1993.12

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    The self-interaction correction (SIC) to the local-spin-density approximation (LSDA) is studied for a single impurity problem in metals. Although the impurity resonance state is a scattering state, we find that a localized orbital, for which the SIC should be considered, is obtained as in the case where the impurity state forms a real bound state. Model calculation shows that the exchange splitting of the virtual bound state is remarkably enhanced by SIC suggesting that the SIC-LSDA calculation achieves improvement of the LSDA results. A scheme to determine the occupation number of orbitals self-consistently in order to deal with the fractional occupation for metallic systems is also discussed.

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  • ACOUSTIC PLASMONS AND CUPRATE SUPERCONDUCTIVITY Reviewed

    Y ISHII, J RUVALDS

    PHYSICAL REVIEW B   48 ( 5 )   3455 - 3463   1993.8

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    The plasmon response is analyzed for a tight-binding model of two energy bands. The majority charge carriers originate from the Cu-O planes with copper orbitals of d(x2-y2) symmetry hybridized with the oxygen p states. The second band is more localized and yields low-energy acoustic plasmons that are well defined over a wide momentum range for appropriate positions of the Fermi energy E(F). The use of bandwidths comparable to band-structure computations for YBa2Cu3O7 yields a maximum energy THETA congruent-to 0.2 eV for the minority hole plasmon, which is a candidate for mediating superconducting pairing of the majority electrons. The transition temperature T(c) is shown to correlate with the prefactor THETA as a function of E(F) in a weak-coupling analysis. If removal of oxygen raises E(F), the corresponding decrease of THETA would be compatible with the observed drop in T(c) for YBa2Cu3O7-delta. The calculated structure factor reveals narrow acoustic plasmon peaks that should be accessible to electron-loss probes. Threshold structure in the electronic density of states for the narrower band may be related to observed Knight-shift variations.

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  • Shell Effects on Fissions of Metal Clusters Reviewed

    H.Koizumi, S.Sugano, Y.Ishii

    Z. Phys. D   26   264 - 266   1993.4

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  • Electronic Structures of Mercury Clusters Reviewed

    S.Ohnishi, Y.Ishii

    Z. Phys. D   26   S143 - S145   1993.4

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  • Structural Transformation and Phason Dynamics in Quasicrystals Reviewed

    Y.Ishii

    J Non-Cryst. Solids   153&154   645 - 649   1993.4

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  • Shell Correction Study of Fissions of Doubly Charged Clusters Reviewed

    H.Koizumi, S.Sugano, Y.Ishii

    Z. Phys. D   28   223 - 234   1993.4

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  • Self-interaction correction for an impurity resonance state in metals Reviewed

    T. Miyazaki, K. Terakura, Y. Ishii

    Physical Review B   48 ( 23 )   16992 - 17000   1993

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    The self-interaction correction (SIC) to the local-spin-density approximation (LSDA) is studied for a single impurity problem in metals. Although the impurity resonance state is a scattering state, we find that a localized orbital, for which the SIC should be considered, is obtained as in the case where the impurity state forms a real bound state. Model calculation shows that the exchange splitting of the virtual bound state is remarkably enhanced by SIC suggesting that the SIC-LSDA calculation achieves improvement of the LSDA results. A scheme to determine the occupation number of orbitals self-consistently in order to deal with the fractional occupation for metallic systems is also discussed. © 1993 The American Physical Society.

    DOI: 10.1103/PhysRevB.48.16992

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  • PHASON SOFTENING AND STRUCTURAL TRANSITIONS IN ICOSAHEDRAL QUASI-CRYSTALS Reviewed

    Y ISHII

    PHYSICAL REVIEW B   45 ( 10 )   5228 - 5239   1992.3

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    The structural instability driven by soft phason modes in icosahedral quasicrystals is investigated. It is found that, depending on the physical parameters, three distinct soft modes induce the structural instabilities associated with the symmetry changes, I(h) --&gt; D5d, I(h) --&gt; D3d, and I(h) --&gt; C2h. The physical consequences of the phason softening, such as the characteristic diffuse scattering line shape and the temperature dependence of the Debye-Waller factor, are discussed for these three cases. It is shown that the onset of uniform phason strain fields always interrupts the growing of the soft-phason-mode fluctuations, leading to a first-order transition into a different strained phase if the system stays in equilibrium.

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  • RELAXATION DYNAMICS OF PHASONS IN QUASI-CRYSTALS

    Y ISHII

    SLOW DYNAMICS IN CONDENSED MATTER   256   555 - 556   1992

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  • STRUCTURAL INSTABILITY BY PHASON SOFTENING IN ICOSAHEDRAL QUASI-CRYSTALS

    Y ISHII

    PHYSICS AND CHEMISTRY OF FINITE SYSTEMS : FROM CLUSTERS TO CRYSTALS, VOLS 1 AND 2   374   217 - 222   1992

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  • Incommensurability, Symmetry and Phasons in Quasicrystals

    Y.Ishii

    Quasicrystals (edited by K.H.Kuo and T.Ninomiya)   196 - 203   1991.4

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  • SHELL EFFECTS ON SYMMETRICAL FRAGMENTATIONS OF ALKALI-METAL CLUSTERS Reviewed

    M NAKAMURA, Y ISHII, A TAMURA, S SUGANO

    ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS   19 ( 1-4 )   145 - 147   1991

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    Symmetric fragmentation of multiply charged alkali-metal clusters consisting of several tens of atoms is studied. The energy variation during the fragmentation process is calculated using the theory of shell corrections, in which total energy is written as a sum of the liquid-droplet and shell correction terms. It is found that the variation of the shell correction term is much larger than that of the liquid-droplet one if the parent cluster is metastable. Fragmentation into nearly-magic cluster is most favored regardless of parent size since the barrier height for fragmentation is mainly determined by the shell configuration of fragments rather than that of the parent.

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  • SELF-INTERACTION-CORRECTED LOCAL-SPIN-DENSITY-FUNCTIONAL THEORY FOR STRONGLY CORRELATED ELECTRON-SYSTEMS

    T MIYAZAKI, Y ISHII, K TERAKURA

    PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT   106 ( 106 )   173 - 185   1991

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    Svane and Gunnarsson's method of the self-interaction corrected local-spin-density approximation (SIC-LSDA) in the density-functional theory was applied to the one-dimensional Hubbard model and the two-dimensional pd Hubbard model in order to study the one particle energy spectrum. The calculated energy band in the SIC-LSDA gives a reasonable band gap in contrast to serious underestimation of it by the LSDA and slight overestimation by the Hartree-Fock approximation. Behavior of SIC localized orbitals is also discussed.

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  • SOFT PHASON MODES INDUCING RHOMBOHEDRAL-ICOSAHEDRAL TRANSFORMATION Reviewed

    Y ISHII

    PHILOSOPHICAL MAGAZINE LETTERS   62 ( 6 )   393 - 397   1990.12

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  • LOCALIZED ORBITALS AND SINGLE-ELECTRON SPECTRUM IN SELF-INTERACTION-CORRECTED DENSITY-FUNCTIONAL THEORY Reviewed

    Y ISHII, K TERAKURA

    PHYSICAL REVIEW B   42 ( 17 )   10924 - 10939   1990.12

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  • SHELL EFFECTS ON SYMMETRICAL FRAGMENTATIONS OF ALKALI-METAL CLUSTERS Reviewed

    M NAKAMURA, Y ISHII, A TAMURA, S SUGANO

    PHYSICAL REVIEW A   42 ( 4 )   2267 - 2278   1990.8

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  • Structural Modulation Induced by Phasons in Quasicrystals Reviewed

    Y.Ishii

    J. Non-cryst. Solids   117/118   840 - 843   1990.4

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  • Elastic Instability Induced by Phasons in Icosahedral Quasicrystals

    Y.Ishii

    Quasicrystals (edited by T.Fujiwara and T.Ogawa)   129 - 138   1990.4

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  • MODE-LOCKING IN QUASICRYSTALS Reviewed

    Y ISHII

    PHYSICAL REVIEW B   39 ( 16 )   11862 - 11871   1989.6

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  • THEORY OF FRAGMENTATION OF METAL-CLUSTERS Reviewed

    S SUGANO, A TAMURA, Y ISHII

    ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS   12 ( 1-4 )   213 - 215   1989

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  • Propagating Local Positional Order in Tetrahedrally Bonded Systems Reviewed

    Y.Ishii

    Acta Crystallogr.A   44   987 - 998   1988.6

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  • Electron loss spectrum of superconducting oxides Reviewed

    J. Ruvalds, Y. Ishii

    Physica C: Superconductivity and its Applications   153-155   1661 - 1662   1988

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    Scattering of electrons by plasmons in YBa2Cu3O7−x is investigated as a function of oxygen content and correlated with the Karlsruhe EELS data. Using realistic energy bands we obtain a highly anisotropic acoustic plasmon branch whose existence corresponds to certain values of the Fermi energy which are in agreement with estimates for the superconducting oxide samples. © 1988, Elsevier Science Publishers B.V.. All rights reserved.

    DOI: 10.1016/0921-4534(88)90443-1

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  • ENERGETICS OF CHARGED SMALL METAL PARTICLES Reviewed

    MPJ VANSTAVEREN, HB BROM, LJ DEJONGH, Y ISHII

    PHYSICAL REVIEW B   35 ( 14 )   7749 - 7751   1987.5

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  • Stability of Alkali Metal Clusters

    Y.Ishii, S.Sugano

    Microclusters (edited by S.Sugano, Y.Nishina and S.Ohnishi)   17 - 23   1987.4

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  • Force Calculation in a Density Functional and Muffin-Tin Framework

    T.Fujiwara, Y.Ishii

    Microclusters (edited by S.Sugano, Y.Nishina and S.Ohnishi)   70 - 75   1987.4

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  • Charging energy and stability of charged metallic particles Reviewed

    Yasushi Ishii

    Solid State Communications   61 ( 4 )   227 - 230   1987

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    The stability of a charged metallic particle is investigated within the classical theory. The minimal number of atoms for which a charged spherical particle is stable against the spheroidal deformation, which relaxes the energy cost due to the Coulomb repulsion between extra charges, is derived. It is suggested that, for negatively charged particles, an extra electron virtually bound to particle is emitted before the fragmentation due to the Coulomb repulsion between extra charges will occur. © 1987.

    DOI: 10.1016/0038-1098(87)91007-6

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  • ELECTRONIC-STRUCTURES AND STABILITIES OF SODIUM CLUSTERS - JELLIUM-SPHERE DIMER CALCULATION Reviewed

    Y ISHII, S SAITO, S OHNISHI

    ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS   7 ( 3 )   289 - 292   1987

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  • EFFECTS OF ELECTRON CORRELATION AND GEOMETRICAL STRUCTURE ON STABILITY OF METAL-CLUSTERS Reviewed

    Y ISHII, S OHNISHI, S SUGANO

    PHYSICAL REVIEW B   33 ( 8 )   5271 - 5279   1986.4

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  • Dynamaical Aspects in Chemical Reactions near Solid Surfaces-Special Reference to the Ortho-Para Conversion on Magnetic Surfaces-

    Y.Ishii

    Dynamical Processes and Ordering on Solid Surfaces (edited. by A.Yoshimori, M.Tsukada)   13 - 19   1985.4

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  • EFFECTS OF THERMAL FLUCTUATION ON STRUCTURES OF MICROCLUSTERS Reviewed

    Y ISHII, S SUGANO

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   54 ( 4 )   1458 - 1468   1985

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  • DYNAMICAL ASPECTS OF ORTHO PARA CONVERSION ON MAGNETIC-SURFACES Reviewed

    Y ISHII, S SUGANO

    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS   17 ( 11 )   2049 - 2062   1984

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  • ELECTRONIC STATES AND GEOMETRICAL STRUCTURES OF HUBBARD CLUSTERS Reviewed

    Y ISHII, S SUGANO

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   53 ( 11 )   3895 - 3902   1984

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  • ORTHO-PARA CONVERSION OF HYDROGEN MOLECULES ON MAGNETIC-SURFACES Reviewed

    Y ISHII, S SUGANO

    SURFACE SCIENCE   127 ( 1 )   21 - 34   1983

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  • THE REAL-SPACE RENORMALIZATION-GROUP STUDY OF A HEISENBERG ANTI-FERROMAGNETIC CHAIN OF SPIN-S Reviewed

    Y ISHII, Y TANABE

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   50 ( 7 )   2224 - 2230   1981

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  • STRUCTURAL-ANALYSIS OF MODELS FOR THE AMORPHOUS METALLIC ALLOY FE100-XPX Reviewed

    T FUJIWARA, Y ISHII

    JOURNAL OF PHYSICS F-METAL PHYSICS   10 ( 9 )   1901 - 1911   1980

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  • VIBRATIONAL-SPECTRUM OF AMORPHOUS METALLIC ALLOY FE100-XPX Reviewed

    Y ISHII, T FUJIWARA

    JOURNAL OF PHYSICS F-METAL PHYSICS   10 ( 10 )   2125 - 2136   1980

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Books

  • 工学基礎 力学

    石井靖, 藤原毅夫( Role: Joint author)

    数理工学社  2016.9 

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    Total pages:212   Responsible for pages:212   Language:Japanese   Book type:Scholarly book

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  • Quasicrystals (Handbook of Metal Physics Series)

    T.Fujiwara, Y.Ishii (edi( Role: Edit)

    Elsevier  2007.12 

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    Total pages:359   Language:English   Book type:Scholarly book

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  • Electronic Structures and Stability Mechanism of Quasicrystals

    Y.Ishii, T.Fujiwara( Role: Joint author)

    Elsevier  2007.12 

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    Responsible for pages:171-208   Language:English   Book type:Scholarly book

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  • Introduction to Quasicrystals

    T.Fujiwara, Y.Ishii( Role: Joint author)

    Elsevier  2007.12 

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  • 大学物理学への基礎

    石井靖( Role: Sole author)

    数理工学社  2006.8 

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    Total pages:166   Language:Japanese   Book type:Scholarly book

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  • 物理学大辞典

    石井 靖( Role: Contributor)

    朝倉書店  2005.10 

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  • 新しいクラスターの科学

    石井靖, 菅野暁( Role: Joint author付録A「クラスターの電子相関」)

    講談社サイエンティフィク  2002.6 

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    Total pages:253   Language:Japanese   Book type:Scholarly book

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  • LSDA and Self-Interaction Correction

    T.Fujiwara, M.Arai, Y.Ishii( Role: Joint author)

    Gordon & Breach  2000.3 

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    Responsible for pages:167-201   Language:English   Book type:Scholarly book

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  • 東京大学物性研究所編「物性科学事典」

    石井 靖( Role: Contributor「クラスター近似」ほか10項目)

    東京書籍  1996.2 

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  • 日本表面科学会編「表面科学の基礎と応用」

    石井 靖( Role: Sole author)

    NTS  1991.8 

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  • 物理学辞典編集委員会編「物理学事典」

    石井 靖( Role: Contributor)

    培風館  1984.9 

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MISC

  • Surface Structure of Ag-In-Yb 1/1 Approximant

    Shimoda M., Cui C., Sharma R H., Nozawa K., Ishii Y., Tsai P.A.

    Meeting abstracts of the Physical Society of Japan   68 ( 2 )   708 - 708   2013.8

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  • Stability of acute rhombohedra in Cd-based quasicrystals

    Nozawa Kazuki, Tsai An-Pang, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   68 ( 2 )   714 - 714   2013.8

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  • Covalent bond in metals : novel electronic structures in quasicrystals and Zintl compounds Reviewed

    石井 靖, 野澤 和生

    固体物理   48 ( 7 )   319 - 329   2013.7

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  • 27pGF-3 Adsorption structure of Bi on Ag-In-Yb quasicrystal surface

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   67 ( 1 )   865 - 865   2012.3

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  • 22aGD-4 Effects of Mg substitution for Cd in Cd-Yb cubic approximant on the structural transition

    Nozawa K., Makino Y., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   66 ( 2 )   804 - 804   2011.8

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  • 22aGD-5 Adsorption structures of Pb and Sb atoms on Ag-In-Yb quasicrystal surface

    Nozawa K., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   66 ( 2 )   804 - 804   2011.8

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  • 26pEH-12 Transition temperature of Cd-based cubic approximants and second elements

    Nozawa K., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   66 ( 1 )   828 - 828   2011.3

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  • 合金の第一原理電子構造計算と触媒特性 Reviewed

    野澤 和生, 石井 靖

    触媒   53   26 - 31   2011.1

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  • 24pXL-6 Pb adsorption onto fivefold surface of Ag-In-Yb quasicrystal

    Nozawa K., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 2 )   753 - 753   2010.8

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  • 24pXL-4 Surface of In-Ag-Yb 1/1 Approximant

    Shimoda M., Cui C., Tsai A. P., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 2 )   753 - 753   2010.8

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  • 24aXL-3 Electronic structure of Cd-Yb 1/1 approximant and Laves phase

    Makino Y., Kawamata T., Nozawa K., Shimoda M., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 2 )   748 - 748   2010.8

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  • 24aPS-79 First-principles investigation for CO adsorption onto Ni_3Ge

    Ogura Y., Nozawa K., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 2 )   857 - 857   2010.8

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  • 24aXL-4 Local electronic structure of Ag-In-Yb and Ag-In-Ca

    Kawamata T., Makino Y., Nozawa K., Shimoda M., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 2 )   749 - 749   2010.8

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  • 20pHX-5 Physical properties arising from quasiperiodicity

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   65 ( 1 )   817 - 817   2010.3

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  • 26aYB-4 Theoretical calculations for pressure-induced structural transitions in Cd-Ca and Zn-Sc cubic approximants

    Nozawa K., Ishii Y., Makoshi K.

    Meeting abstracts of the Physical Society of Japan   64 ( 2 )   699 - 699   2009.8

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  • 28pYK-11 Defferences originated in second elements in Tsai-type approximants

    Nozawa K., Ishii Y., Hatakeyama T.

    Meeting abstracts of the Physical Society of Japan   64 ( 1 )   789 - 789   2009.3

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  • 20pYJ-4 Electronic Structure of Al based Transition Metal Compounds and Effective Valence of Transition Elements

    Watanabe Kaoru, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   63 ( 2 )   694 - 694   2008.8

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  • 20pYJ-5 Formation Mechanism of Pseudogap in Al-Li Bergman phase

    Ishii Y., Nozawa K.

    Meeting abstracts of the Physical Society of Japan   63 ( 2 )   695 - 695   2008.8

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  • 20pYJ-3 Ab initio Studies on Orientational Ordering in Cubic Zn-Sc

    Hatakeyama Tadashi, Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   63 ( 2 )   694 - 694   2008.8

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  • 20pYJ-6 Effects of the Cu addition on the low-temperature phase transition of Zn_6Sc

    Nozawa K., Ishii Y., Makoshi K.

    Meeting abstracts of the Physical Society of Japan   63 ( 2 )   695 - 695   2008.8

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  • 21aXP-10 First-Principles Moleculer-Dynamics Studies on Au-Si Liquid Alloys 2

    Abe Hana, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 2 )   800 - 800   2007.8

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  • 23pXQ-5 Vibrational spectra of Penrose lattices with tile flips

    Ohno Maki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 2 )   832 - 832   2007.8

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  • 24aXP-1 Electronic structure of B2 type Al-TM compound.

    Watanabe Kaoru, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 2 )   833 - 833   2007.8

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  • 21pWA-13 κ-dependent spectrum of 3d electrons by NCA+DMFT method

    Sakoda Hikaru, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 2 )   273 - 273   2007.8

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  • 19pRF-1 Phonon spectra for AlCoNi quasicrystals

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 1 )   781 - 781   2007.2

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  • 19pRF-11 Electronic Structures of Sc-based Cubic Alloys with Icosahedral Atomic Shells

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   62 ( 1 )   784 - 784   2007.2

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  • 20pWB-3 Development of NCA-DMFT method code for d electronic systems

    Sakoda Hikaru, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 1 )   289 - 289   2007.2

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  • 19pXF-11 First-Principles Molecular-Dynamics Studies on Au-Si Liquid Alloy

    Watanabe Michiya, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   62 ( 1 )   787 - 787   2007.2

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  • 近似結晶の電子構造の第一原理計算 Reviewed

    石井靖

    日本結晶学会誌   49 ( 1 )   15155   2007.2

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  • 28aXE-9 Structure for an AlCoNi quasicrystal 2

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   61 ( 1 )   775 - 775   2006.3

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  • 価電子構造制御による合金触媒設計 (第96回触媒討論会B講演予稿)

    蔡 安邦, 亀岡 聡, 石井 靖

    触媒   47 ( 6 )   488 - 490   2005.9

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  • 19pXA-3 Magnetic structure of δ phase of solid oxygen

    Nozawa K., Shima N., Makoshi K., Akahama Y., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   60 ( 2 )   679 - 679   2005.8

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  • 20pYK-6 Structure for an AlCoNi quasicrystal

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   60 ( 2 )   646 - 646   2005.8

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  • 20pYK-4 First-principles study for orientational configurations of atomic clusters in cubic approximant Cd_6Ca

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   60 ( 2 )   646 - 646   2005.8

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  • 27pYQ-5 Ordering of third elements in Zn-Sc based quasicrystals

    Ishii Y., Nozawa K.

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   766 - 766   2005.3

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  • 26pXL-1 Introduction : expectations to innovative techniques in diffractometry, microscopy and spectroscopy(Advanced diffractometry, microscopy and spectroscopy for structurally complex systems)

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   749 - 749   2005.3

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  • 25aYM-1 Hydrogen storage in metal clusters

    Ohnishi Shuhei, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   902 - 902   2005.3

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  • 25aWB-9 First-principles studies on surface electronic structures of TM-Zn(TM=Pd, Ni, Pt) alloys

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   856 - 856   2005.3

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  • 27pYQ-6Phonon spectra for an Al-Ni-Co quasicrystal 2

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   766 - 766   2005.3

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  • 15aWA-6 First-principles study of crystal structure of Cd_6Ca

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   59 ( 2 )   730 - 730   2004.8

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  • 28aYC-2 First-principles study of order-disorder transition of Cd_6Ca

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   59 ( 1 )   807 - 807   2004.3

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  • 電子構造と擬ギャップ形成のメカニズム

    石井 靖

    金属   74 ( 1 )   24 - 28   2004.1

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  • Order-Disorder Phase Transitions in Quasicrystals Reviewed

    Hiroshi ABE, Yasushi ISHII, Yoshie MATSUO

    Nihon Kessho Gakkaishi   46 ( 1 )   65 - 72   2004

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    DOI: 10.5940/jcrsj.46.65

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  • Structral prediction for an quasicrystal2

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   58 ( 2 )   711 - 711   2003.8

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  • First-principles structural optimization of Cd6Ca approximant

    Nozawa Kazuki, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   58 ( 2 )   710 - 710   2003.8

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  • Structral prediction for an AlNiCo quasicrystal

    Hiramatsu Seiji, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   58 ( 1 )   771 - 771   2003.3

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  • The iterative perturbation theory in n-fold degenerated systems and its application to Eg system

    Fujiwara Takeo, Yamamoto Susumu, Ishii Yasushi

    Meeting abstracts of the Physical Society of Japan   58 ( 1 )   539 - 539   2003.3

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  • Psendogap in quasicrystals and their approximants : theoretical results

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   58 ( 1 )   764 - 764   2003.3

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  • 24aXS-8 Ab initio studies of electronic structures of ice XII

    Sugihara T., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   57 ( 1 )   881 - 881   2002.3

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  • Introduction : Low-Energy Excitations in Quasicrystals

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   56 ( 2 )   641 - 641   2001.9

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  • Electronic Structures of Cd-based Quasicrystals

    Ishii Y., Fujiwara T.

    Meeting abstracts of the Physical Society of Japan   56 ( 1 )   707 - 707   2001.3

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  • Origin of Pseudogap in Zn-Mg-Y Systems

    Ishii Y., Fujiwara T.

    Meeting abstracts of the Physical Society of Japan   55 ( 2 )   663 - 663   2000.9

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  • Theoretical Aspeccts in Quasicrystal-Crystal Phase Transformations

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   55 ( 2 )   658 - 658   2000.9

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  • Electronic Structures of Hexagonal ZnMgY

    Ishii Y., Fujiwara T.

    Meeting abstracts of the Physical Society of Japan   55 ( 1 )   691 - 691   2000.3

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  • 28a-G-10 Phason strains in an Al-Cu-Fe icosahedoral phase

    Jono M., Mastuo Y., Yamamoto K., Ishii Y.

    Meeting abstracts of the Physical Society of Japan   54 ( 1 )   504 - 504   1999.3

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  • Metal-nonmetal transition of Hg_<55> clusters studied by first-principle calculation

    WATARI N., ISHII Y., OHNISHI S.

    Meeting abstracts of the Physical Society of Japan   53 ( 2 )   359 - 359   1998.9

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  • First-Principle MD Simulation for Liquid Alloys(II)

    TAKANAGA T., ISHII Y., MIYATA M., HOSHI T., YAMAMOTO S., FUJIWARA T.

    Meeting abstracts of the Physical Society of Japan   53 ( 2 )   599 - 599   1998.9

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  • Temperature dependence of linear phason strain in Al-Pd-Mn decagonal quasicrystal

    KITANO A., MATSUO Y., YAMAMOTO K., ISHII Y., HIRAGA K.

    Meeting abstracts of the Physical Society of Japan   53 ( 2 )   595 - 595   1998.9

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  • 8a-R-1 Diffuse Scatterings due to Phason Disorder in Decagonal Quasicrystals

    Ishii Y.

    Meeting abstracts of the Physical Society of Japan   52 ( 2 )   583 - 583   1997.9

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  • Superlattice Ordering Caused by Compositional and Displaceive Modulations in Quasicrystals

    Ishii Y.

    Abstracts of the meeting of the Physical Society of Japan. Sectional meeting   1996 ( 3 )   308 - 308   1996.9

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  • Dynamical Structure Factor and Low-Energy excitations in Icosahedral Quasicrystals

    Ishii Y.

    Abstracts of the meeting of the Physical Society of Japan. Annual meeting   50 ( 3 )   296 - 296   1995.3

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  • 14p-A-10 Roughening Transition and Structural Ordering of Penrose Lattice

    Ishii Y.

    Abstracts of the meeting of the Physical Society of Japan. Sectional meeting   1993 ( 3 )   272 - 272   1993.9

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  • 12a-DJ-12 Atomic and electronic structures of Murcury Clusters

    Ohnishi S., Ishii Y., Watari N.

    Abstracts of the meeting of the Physical Society of Japan. Sectional meeting   1993 ( 2 )   484 - 484   1993.9

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  • Recent Progress or Density Functional Theory (Electronic Properties from First Principles)

    Fujiwara Takeo, Ishii Yasushi, Arai Masao

    日本物理学会誌   48 ( 6 )   446 - 453   1993.6

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  • Attempts to Go beyond the Local-Spin-Density Approximation in the Density-Functional Formalism

    K.Terakura, T.Miyazaki, Y.Ishii, T.Asada

    Recent Advances in Magnetism of Transition Metal Compounds (edited by A.Kotani and N.Suzuki)   2 - 11   1993.4

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  • 29a-PS-20 Ordering Process of Quasicrystals

    Ishii Y.

    Abstracts of the meeting of the Physical Society of Japan. Annual meeting   48 ( 3 )   439 - 439   1993.3

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  • 解説:準結晶(準結晶の概念と骨格構造・フェイゾンとフォノン)

    石井靖

    物理学論文選集Ⅱ準結晶   3 - 12   1992.9

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  • クラスターの物性

    石井靖, 菅野暁

    真空   35 ( 8 )   677 - 682   1992.8

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  • 27p-ZP-14 Stochastic model for phason disorder in quasicrystals

    Ishii Y.

    47 ( 3 )   182 - 182   1992.3

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  • 準結晶の物理

    藤原毅夫, 石井靖

    科学   61 ( 8 )   p511 - 518   1991.8

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  • Crystal-Quasicrystal Structural Transformation and Diffuse Scatterings

    Ishii Y.

    1990 ( 3 )   214 - 214   1990.10

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  • Phasons in Quasiperiodic Systems

    Ishii Y.

    1990 ( 3 )   211 - 211   1990.10

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  • Local Spin Density Functional Approximation and Self Interaction Correction

    Ishii Y., Terakura K.

    45 ( 3 )   14 - 14   1990.3

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  • 有限多体系としてのマイクロクラスター

    石井靖, 菅野暁

    数理科学   27 ( 10 )   p31 - 37   1989.10

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  • Magic Number of Alkali Metal Clusters

    Ishii Yasushi

    日本物理学会誌   41 ( 6 )   p476 - 480   1986.6

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  • THEORY OF NONDISSOCIATIVE ORTHO-PARA CONVERSION ON MAGNETIC-SURFACES

    Y ISHII

    PROGRESS IN SURFACE SCIENCE   21 ( 2 )   163 - 208   1986

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Presentations

  • Pt、Ni、Pd を微量添加した Al13Fe4 の電子構造

    岩戸翔太, 石井靖, 野澤和生

    日本金属学会春季大会  2023.3 

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  • ベイズ最適化を用いたAg-In-Yb準結晶 表面のBi原子吸着エネルギー面計算

    北原慎平, 原田太輔, 野澤和生, 石井靖

    第 83 回応用物理学会秋季学術講演会  2022.9 

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  • 酸化した PdZn(111)表面への H2O 吸着の第一原理計算

    岩村和哉, 大谷友輔, 石井靖, 野澤和生

    日本金属学会秋季大会  2022.9 

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  • Application of Bayesian Optimization to calculations of adsorption energy of Bi on i-Ag-In-Yb quasicrystal

    Shimpei Kitahara, Daisuke Harada, Kazuki Nozawa, Yasushi Ishii

    Aperiodic2022 

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  • 酸素原子が吸着したPdZn(111)表面構造の第一原理計算

    岩村 和哉, 大谷 友輔, 石井 靖, 野澤 和生

    日本金属学会  2022.3 

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  • PdZn(111)表面への酸素の吸着

    大谷 友 輔, 石井 靖, 野澤 和生

    触媒討論会  2020.3 

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  • Covalent Nature in Electronic States of Quasicrystals Invited International conference

    Y. Ishii

    Interdiscplinary Symp. for Quasicrystals and Strongly Correlated Electron Systems  ( Sendai, Japan )   2019.6 

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  • Concluding Remarks Invited

    Yasushi Ishii

    The 14th International Conference on Quasicrystals  2019.5 

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  • Al2AuとAl2Pt 金属間化合物における発色メカニズムの理解:バンド構造の役割

    藪紗希子, 青野祐美, 石井靖, 蔡安邦

    日本金属学会  2018.9 

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  • NiCu(111)の触媒特性に関する電子論的研究

    竹内 慎修, 野澤 和生, 石井 靖

    日本金属学会  2017.9 

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  • Phonons and Phasons in Quasicrystals Invited

    Y.Ishii

    Satellite Workshop "Introduction to Aperiodic Crystals", IUCr 2014  2014.8 

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  • Valence Electrons and Bonding in Quasicrystals Invited

    Y.Ishii

    12th International Conference on Quasicrystals  2013.9 

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  • Stability of the acute rhombohedron in Cd-based quaicrystals

    K.Nozawa, A.-P.Tsai, Y.Ishii

    12th International Conference on Quasicrystals  2013.9 

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  • Cd系準結晶におけるacute rhombohedronの安定性

    野澤和生, 蔡安邦, 石井靖

    日本物理学会  2013.9 

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  • Ag-In-Yb 1/1近似結晶の表面構造

    下田正彦, 崔燦, H.R.Sharma, 野澤和生, 石井靖, 蔡安邦

    日本物理学会  2013.9 

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  • まとめにかえて:化学の視点から見る準結晶 Invited

    日本物理学会  2013.3 

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  • Ag-In-Yb準結晶表面上に形成される単原子準周期多層膜の第一原理計算による再現

    野澤和生

    日本物理学会  2013.3 

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  • Charge analysis for Al-Li and Al-Ca intermetallic compounds

    K.Nozawa

    MRS 2012, Fall meeting  2012.11 

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  • Dynamic structure factors for two-dimensional quasicrystals

    A.Chatzopoulos, H.-R.Trebin

    Aperiodic 12  2012.9 

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  • Rotation od tetrahedral cores in Tsai-type approximants with various chemical combinations

    K.Nozawa

    Aperiodic 12  2012.9 

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  • Valence electrons in quasicrystals Invited

    Quasicrystals @ Taipei Tech  2012.5 

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  • Phasons in Quasicrystals: From Statics to Dynamics

    Y.Ishii

    Physics Colloquim, Tel Aviv University  2012.1 

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  • Covalent bonding induced by chemical decoration of close-packed structures in intermetallic compounds Invited

    Y.Ishii, K.Nozawa

    C-MAC days, Liverpool  2011.11 

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  • Quasicrystals: A personal historic view from Japan Invited

    Y.Ishii

    C-MAC days, Liverpool  2011.11 

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  • Ag-In-Yb 1/1近似結晶表面のSTM像シミュレーション

    田中直樹, 野澤和生, 石井靖, 下田正彦

    日本金属学会秋季大会  2011.11 

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  • 第一原理計算によるPt3Ti, PtTi3表面へのエチレン吸着の特性

    藤原かおる, 石井靖, 野澤和生

    日本金属学会秋季大会  2011.11 

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  • 第一原理計算によるNiCo合金とPd表面のシミュレーション

    宮脇佳亨, 野澤和生, 石井靖

    日本金属学会秋季大会  2011.11 

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  • Ni-Cu合金とNi-Co合金の内殻準位の理論的解析

    揚原旭生, 野澤和生, 石井靖, 下田正彦

    日本金属学会秋季大会  2011.11 

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  • Ag-In-Yb準結晶表面上の原子吸着構造に関する理論的研究

    野澤和生, 石井靖

    日本金属学会秋季大会  2011.11 

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  • Simulated STM images for Ag-In-Yb cubic approximant

    N.Tanaka, K.Nozawa, Y.Ishii

    IUCr 2011  2011.8 

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  • Theoretical study for pseudomorphic growth on Al-In-Yb quasicrystal surface

    K.Nozawa, Y.Ishii

    IUCr 2011  2011.8 

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  • Hume-Rothery Mechanism and Chemical Bonding in CMA Invited

    Y.Ishii

    C-MAC Euroschool 2011  2011.5 

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  • Non-Hume-Rothery Mechanism for Electronic Stabilization of Quasicrystals Invited

    Y.Ishii

    A Special Symposium on Quasicrystals Honoring Distinguished Prof. Danny Shechtman  2011.1 

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  • Cd-Yb 1/1近似結晶とLaves相の電子構造

    牧野悠介, 野澤和生, 下田正彦, 石井靖

    日本物理学会(大阪府大)  2010.9 

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  • Ag-In-Ybの局所電子構造

    川俣友道, 野澤和生, 下田正彦, 石井靖

    日本物理学会(大阪府大)  2010.9 

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  • Ag-In-Yb準結晶5回表面上におけるPb原子の吸着

    野澤和生, 石井靖

    日本物理学会(大阪府大)  2010.9 

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  • Theoretical studies on clean and adsorbed surfaces of Ag-In-Yb Invited

    Y.Ishii

    International Workshop on Surfaces of Quasicrystals  2010.6 

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  • Theoretical studies on clean and adsorbed surfaces of Ag-In-Yb

    K.Nozawa, Y.Ishii

    The 11th International Conference on Quasicrystals  2010.6 

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  • 「準周期性」が生む物性 -25年の準結晶研究を振り返って- Invited

    石井 靖

    日本物理学会第65回年次大会,日本物理学会  2010.3 

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  • Electronic structures and stability of Ag-In-Ca surfaces

    Y.Hatori, K.Nozawa, Y.Ishii

    Aperiodic'09  2009.9 

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  • First-principles study for effect of lattice defects on the order-disorder transition in Cd-Ca and Zn-Sc cubic crystalline approximants

    K.Nozawa, Y.Ishii, K.Makoshi

    Aperiodic'09  2009.9 

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  • Comparative first-principles study for Tsai-typpe approximants

    K.Nozawa, Y.Ishii

    The 5th Asian International Workshop on Quasicrystals  2009.6 

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  • Tsaiクラスターの配向と第2元素の関係

    野澤和生, 石井靖, 畠山直

    日本物理学会第64回年次大会  2009.3 

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  • Zn-Sc立方晶の構造に関する第一原理計算

    畠山直, 野澤和生, 石井靖

    日本物理学会2008年年次大会  2008.9 

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  • Al-TM化合物の電子構造と遷移金属元素の有効原子価

    渡辺香, 石井靖

    日本物理学会2008年年次大会  2008.9 

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  • Bergman相 Al-Liにおける擬ギャップ形成のメカニズム

    石井靖, 野澤和生

    日本物理学会2008年年次大会  2008.9 

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  • Zn6Sc立方晶の低温相転移におけるCu添加の影響

    野澤和生, 石井靖

    日本物理学会2008年年次大会  2008.9 

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  • Ab inito Studies on Orientational Ordering in Cubic Zn-Sc

    T.Hatakeyama, K.Nozawa, Y.Ishii

    10th International Conference on Quasicrystals  2008.7 

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  • Electronic Structures of Al-based Transition Metal Compounds and Effective Valence of Transition Elements

    K.Watanabe, Y.Ishii

    10th International Conference on Quasicrystals  2008.7 

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  • Chemical Aspects of Stabilization Mechanism of Quasicrystals

    Y.Ishii

    10th International Conference on Quasicrystals  2008.7 

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  • Effective Valence of Elements: Key Concepts in Material Prediction

    Y.Ishii, K.Watanabe

    Quasicrystals, The Silver Jubilee (Tel Aviv)  2007.10 

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  • AuSi液体金属合金の第一原理分子動力学計算2

    阿部華, 石井靖

    日本物理学会第62回年次大会(札幌)  2007.9 

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  • タイルフリップを考慮したペンローズ格子の振動スペクトル

    大野麻紀, 石井靖

    日本物理学会第62回年次大会(札幌)  2007.9 

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  • B2型Al-TM化合物の電子構造

    渡辺香, 石井靖

    日本物理学会第62回年次大会(札幌)  2007.9 

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  • NCA-DMFT法による3d電子の波数依存スペクトル

    佐古田光, 石井靖

    日本物理学会第62回年次大会(札幌)  2007.9 

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  • AlCoNi準結晶の格子振動スペクトル

    平松誠司, 石井靖

    日本物理学会2007年度春期大会,日本物理学会  2007.3 

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  • d電子系に対するNCA-DMFT法コードの開発

    佐古田光, 石井靖

    日本物理学会2007年度春期大会,日本物理学会  2007.3 

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  • Au-Si液体金属合金の第一原理分子動力学計算

    渡邊道大, 石井靖

    日本物理学会2007年度春期大会,日本物理学会  2007.3 

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  • 正20面体構造をもつSc基立方晶の電子構造

    石井靖

    日本物理学会2007年度春期大会,日本物理学会  2007.3 

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  • Ab initio studies on orentational ordering of clusters in complex cubic compound Cd6Ca

    K.Nozawa, Y.Ishii

    Aperiodic '06  2006.9 

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  • Vibrational spectra of Quasicrystalline Models for Decagonal Al-Co-Ni

    S.Hiramatsu, Y.Ishii

    Aperiodic '06  2006.9 

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  • Theoretical studies on orientational ordering of clusters in complex cubic compound Cd6Ca

    K.Nozawa, Y.Ishii

    4th Asian Workshop on Quasicrystals  2006.9 

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  • Cd6Caの原子クラスターの配向に関する第一原理計算

    野澤和生, 石井靖

    日本物理学会2005年秋季大会  2005.9 

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  • AlNiCo準結晶の構造に関する研究

    平松誠司, 石井靖

    日本物理学会2005年度秋季大会  2005.9 

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  • 価電子制御による合金触媒設計

    蔡安邦, 亀岡聡, 石井靖

    触媒討論会  2005.9 

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  • Non-icosahedral ordering of Transition Elements in Zn-TM-Sc Quasicrystals

    Y.Ishii, K.Nozawa, T.Fujiwara

    9th International Conference on Quasicrystals  2005.5 

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  • First-Principles Studies on Orientational Ordering of Atomic Clusters in Cd6Ca

    K.Nozawa, Y.Ishii

    9th International Conference on Quasicrystals  2005.5 

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  • Phonon Spectra of Al-Ni-Co Decagonal Quasicrystals Modeled by Ab-initio Interatomic Pair Potentials

    S.Hiramatsu, Y.Ishii

    9th International Conference on Quasicrystals  2005.5 

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  • 第一原理計算によるTM-Zn(TM=Pd, Ni, Pt)合金表面の電子構造の研究

    野澤 和生, 石井 靖

    日本物理学会第60回年次大会  2005.3 

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  • 金属クラスター中の水素吸蔵

    大西 楢平, 石井 靖

    日本物理学会第60回年次大会  2005.3 

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  • Zn-Sc基準結晶における第三元素の秩序配列

    石井 靖, 野澤 和生

    日本物理学会第60回年次大会  2005.3 

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  • Al-Ni-Co準結晶の格子振動スペクトル2

    平松 誠司, 石井 靖

    日本物理学会第60回年次大会  2005.3 

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  • Introduction -Advanced diffractometry, microscopy and spectroscopy for structurally complex systems - Invited

    Y.Ishii

    日本物理学会第60回年次大会  2005.3 

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  • Structural Prediction for Al-Ni-Co Quasicrystals

    S.Hiramatsu, Y,Ishii, M.Mihalcovic, C.L.Henley

    The 3rd Asia International Workshop on Quasicrystals  2004.4 

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  • First-Principles Study of Structure of Cubic Approximant Cd6Ca

    K.Nozawa, Y.Ishii

    The 3rd Asia International Workshop on Quasicrystals  2004.4 

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  • Pseudogaps and Chemical Bondings in Itermetallics

    Y.Ishii

    The 3rd Asia International Workshop on Quasicrystals  2004.4 

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  • Cd6Ca の秩序ー無秩序転移に関する第一原理計算

    野沢和生, 石井靖

    日本物理学会第59回年次大会  2004.3 

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  • Electronic Structures of Quasicrystals and Related Intermetallic Compounds

    日本物理学会第59回年次大会  2004.3 

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  • First-Principles Study of Order-Disorder Transition of Cd6Ca

    Kazuki Nozawa, Yasushi Ishii

    Materials Research Society, Fall Meeting  2003.11 

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  • Chemical Bonding and Pseudogap in Cd- and Zn-based Compounds with Complex Hexagonal Structures

    Yasushi Ishii, Kazuki Nozawa, Takeo Fujiwara

    Materials Research Society, Fall Meeting  2003.11 

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  • 第一原理計算によるCd6Ca近似結晶の構造最適化

    野澤和生, 石井靖

    日本物理学会秋季大会、岡山  2003.9 

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  • ペアポテンシャルを用いたAlNiCo準結晶の構造予測2

    平松誠司, 石井靖

    日本物理学会秋季大会、岡山  2003.9 

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  • 逐次摂動近似法(IPT)の軌道縮退のある場合への一般化とEg軌道への応用

    藤原毅夫, 山元進, 石井靖

    日本物理学会年次大会、仙台  2003.3 

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  • ペアポテンシャルを用いたAlNiCo準結晶の構造予測

    平松誠司, 石井靖

    日本物理学会年次大会、仙台  2003.3 

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  • 準結晶・近似結晶の擬ギャップ-理論的立場から- Invited

    石井靖

    日本物理学会年次大会、仙台  2003.3 

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  • Ab initio studies on chemical bonding in Cd- and Zn-based quasicrystals

    Y.Ishii, T.Fujiwara

    8th International Conference on Quasicrystals, Bangalore  2002.9 

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  • Zn-Sc 立方晶の電子構造

    石井靖, 藤原毅夫

    日本物理学会年次大会、草津  2002.3 

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  • Zn-Mg-Y 六方晶の長周期結晶の電子状態

    尾塩健二, 石井靖

    日本物理学会年次大会、草津  2002.3 

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  • ペンローズ格子における電子輸送特性

    新井雄介, 石井靖

    日本物理学会年次大会、草津  2002.3 

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  • 第一原理計算による氷 XII 相の電子状態

    杉原哲朗, 石井靖

    日本物理学会年次大会、草津  2002.3 

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  • Electronic Structures and Cohesion Mechanism of Cd-based Quasicrystals

    Y.Ishii, T.Fujiwara

    11th International Conference on Liquid and Amorphous Metals,Yokohama  2001.9 

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  • Electronic Structures of Large Approximants of Zn-Mg-Y

    K.Oshio, Y.Ishii

    Quasicrystals 2001 (QC2001),Sendai  2001.9 

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  • Electronic Structures of Cd-based Quasicrystals and Approximants

    Y.Ishii, T.Fujiwara

    Quasicrystals 2001 (QC2001)  2001.9 

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  • Transport Properties of Three-Dimensional Penrose Lattice

    Y.Arai, Y.Ishii

    Quasicrystals 2001 (QC2001)  2001.9 

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  • 準結晶中の低エネルギー励起

    石井靖

    日本物理学会秋の分科会、徳島  2001.9 

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  • Electronic Structures and Cohesion Mechanism of Cd-based Quasicrystals

    Y.Ishii, T.Fujiwara

    The Second Asia Region International Workshop on Quasicrystals Cheju, Korea.  2001.5 

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  • Cd系準結晶の電子状態

    石井靖, 藤原毅夫

    日本物理学会年次大会、東京  2001.3 

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  • 準結晶の擬ギャップ-形成のメカニズムと普遍性- Invited

    石井靖

    日本金属学会分科会シンポジウム、千葉  2001.3 

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  • Electronic Structures and Transport Properties of Zn-Mg-Y Quasicrystal

    Y.Ishii

    Material Research Society,Fall Meeting 2000,Boston  2000.11 

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  • ZnMgY系の擬ギャップの起源

    石井靖, 藤原毅夫

    日本物理学会秋の分科会、新潟  2000.9 

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  • 準結晶・結晶相変態の理論的側面

    石井靖

    日本物理学会秋の分科会、新潟  2000.9 

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  • ZnMgY六方晶の電子状態

    石井靖, 藤原毅夫

    日本物理学会春の分科会、大阪  2000.3 

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  • A Phason strain in an Al-Cu-Fe icosahedral quasicrystal

    M.Jono, Y.Matsuo, Y.Ishii

    International Conference on Quasicrystals,Stuttgart  1999.9 

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  • Anisotropic Phasonic Diffuse Scattering from Decagonal Quasicrystals

    Y.Ishii

    International Conference on Quasicrystals, Stuttgart.  1999.9 

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  • Anomalous-X-ray Scattering Associated with Shrot-Range Order in an Al70 Ni15 Co15 Decagonal Quasicrystal

    H.Abe, S.C.Moss, Y.Matsuo, Y.Ishii

    International Conference on Quasicrystals,Stuttgart  1999.9 

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  • 第一原理計算による水銀55量体の金属化の研究

    亘紀子, 石井靖, 大西楢平

    日本物理学会秋の分科会(那覇)  1998.9 

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  • 液体金属合金の第一原理分子動力学シミュレーション

    石井靖, 高永照久, 宮田正靖, 星健夫, 山元進, 藤原毅夫

    第53回年会,日本物理学会  1998.3 

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  • 準結晶の結晶学

    石井靖

    分科会シンポジウム予稿「準結晶の構造と物性の新展開」,日本金属学会  1998.1 

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  • decagonal準結晶におけるフェイゾンによる散漫散乱

    石井靖

    1997年秋の分科会,日本物理学会  1997.10 

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  • 準結晶の変調構造による超格子形成

    石井靖

    1996年秋の分科会,日本物理学会  1996.10 

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  • 双極子液体薄膜における磁気的・空間的秩序化

    石井靖

    第51回年会,日本物理学会  1996.3 

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  • 金属クラスターの電子状態―殻模型をめぐる話題―

    石井靖

    物性研究,理論物理学刊行会  1996.3 

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  • 正20面体型準結晶の動的構造因子と低エネルギー励起

    石井靖

    第50回年会,日本物理学会  1995.3 

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  • ペンローズ格子のラフニンフ転移と秩序化課程

    石井靖

    1993年秋の分科会,日本物理学会  1993.10 

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  • 準結晶の秩序化課程

    石井靖

    第48回年会,日本物理学会  1993.3 

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  • 準結晶中のフェイゾン緩和のダイナミクス

    石井靖

    物性研究,理論物理学刊行会  1993.2 

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  • ランダムフェイゾンに関する一考察

    石井靖

    第47回年会,日本物理学会  1992.3 

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  • 結晶-準結晶転移と散漫散乱

    石井靖

    1990年秋の分科会,日本物理学会  1990.10 

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  • 準周期系におけるフェイゾン

    石井靖

    1990年秋の分科会,日本物理学会  1990.10 

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  • 局所スピン密度汎関数近似と自己相互作用補正

    石井靖, 寺倉清之

    第45回年会,日本物理学会  1990.3 

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  • フェイソンのモードロッキングとdecagonal相

    石井靖

    第44回年会,日本物理学会  1989.3 

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  • 音響型プラズモンによる高温超伝導の可能性

    石井靖, J.Ruvalds

    1988年秋の分科会,日本物理学会  1988.10 

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Awards

  • Jean-Marie Dubois Award

    2013.9   Inernational Advisory Board of ICQ12   For important theoretical work which has contributed to an understanding of electronic stabilization mechanisms in metallic quasicrystals.

    Yasushi Ishii

Research Projects

  • 準結晶表面の安定性と機能に関する電子論的研究

    2010.4 - 2015.3

    文部科学省  科学研究費補助金 基盤研究(C) 

    石井 靖

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  • 多体電子論と第一原理電子構造理論の融合と強相関電子系への応用

    2007.4 - 2008.3

    本学研究所からの研究費 

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    Grant type:Competitive

    Grant amount: \1140000

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  • 二元金属間化合物における電荷移動の電子論的研究

    2006.4 - 2008.3

    中央大学  中央大学特別研究費 

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    Grant type:Competitive

    Grant amount: \1000000

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  • 準結晶・結晶変態の微視的理論

    2001.4 - 2004.3

    文部科学省  文部科学省科学研究費(基盤研究C2) 

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    Grant type:Competitive

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Social Activities

  • The 15th International Conference on Quasicrystals

    2022.10 - 2023.6

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  • The 14th International Conference on Quasicrystals

    2018.10 - 2019.5

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