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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：NATURE PUBLISHING GROUP  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMER INST PHYSICS  

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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOC JAPAN  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：TAYLOR & FRANCIS LTD  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：TAYLOR & FRANCIS LTD  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMER PHYSICAL SOC  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOC JAPAN  

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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Language：English   Publishing type：Research paper (international conference proceedings)   Publisher：IOP PUBLISHING LTD  

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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Institute of Physics  

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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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOC JAPAN  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOC JAPAN  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：TAYLOR & FRANCIS LTD  

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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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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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 --> 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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier  

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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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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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：ELSEVIER SCIENCE SA  

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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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 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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：ELSEVIER SCIENCE BV  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMER PHYSICAL SOC  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：TAYLOR & FRANCIS LTD  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Japan Institute of Metals (JIM)  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：ELSEVIER SCIENCE SA  

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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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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Physical Society of Japan  

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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：World Scienntific  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：IOP PUBLISHING LTD  

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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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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Phys. Soc. of Japan  

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Language：English   Publishing type：Research paper (international conference proceedings)   Publisher：WORLD SCIENTIFIC PUBL CO PTE LTD  

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

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Language：English   Publishing type：Research paper (international conference proceedings)   Publisher：TRANSTEC PUBLICATIONS LTD  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMERICAN PHYSICAL SOC  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMERICAN PHYSICAL SOC  

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

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

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

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

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Language：English   Publishing type：Research paper (scientific journal)  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMERICAN PHYSICAL SOC  

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) --> D5d, I(h) --> D3d, and I(h) --> 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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Language：English   Publishing type：Research paper (international conference proceedings)   Publisher：AIP PRESS  

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Language：English   Publishing type：Research paper (international conference proceedings)   Publisher：KLUWER ACADEMIC PUBL  

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

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：KYOTO UNIV  

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：TAYLOR & FRANCIS LTD  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMER PHYSICAL SOC  

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

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Language：English   Publisher：Springer  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMERICAN PHYSICAL SOC  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Int. Union of Crystallogr.  

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

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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Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMERICAN PHYSICAL SOC  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：Pergamon Press  

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

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOCIETY JAPAN  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：PHYSICAL SOCIETY JAPAN  

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Language：English   Publishing type：Research paper (scientific journal)   Publisher：IOP PUBLISHING LTD  

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Language：Japanese   Book type：Dictionary, encyclopedia

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

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

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Total pages：2426   Language：Japanese   Book type：Dictionary, encyclopedia

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Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

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Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)   Publisher：日本結晶学会  

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Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)   Publisher：The Crystallographic Society of Japan  

DOI： 10.5940/jcrsj.46.65

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Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)   Publisher：日本物理学会  

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Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)   Publisher：日本真空協会  

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