Kawazoe Laboratory

This Page

Home > Information > Achievements > Papers

Kawazoe Laboratory Publications
(2006)

Hardness and Oxidation Resistance of the Perovskite-Type RRh₃B_xC_1-x (R=Y, Sc)

J. Alloys. Compd., 408-412 (2006) pp.375-378

T. Shishido, Y. Ishizawa, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku, M. Tanaka, A. Yoshikawa, A. Nomura, T. Sugawara, S. Tozawa, K. Obara, S. Oishi, N. Kamegashira, T. Amano, R. Sahara, V. Kumar, H. Horiuchi, S. Kohiki, Y. Kawazoe and K. Nakajima
Synthesis, Boron-Nonstoichiometry and Hardness of Perovskite-Type Rare Earth Rhodium Borides RRh₃B_x (R = La, Gd, Lu and Sc)

J. Alloys. Compd., 408-412 (2006) pp.379-383

T. Shishido, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku, Y. Ishizawa, R. Sahara, V. Kumar, A. Yoshikawa, M. Tanaka, H. Horiuchi, A. Nomura, T. Sugawara, K. Obara, T. Amano S. Kohiki, Y. Kawazoe and K. Nakajima
Thermoelectric Properties of a Nanocontact Made of Two-Capped Single-Wall Carbon Nanotubes Calculated within the Tight-Binding Approximation

Phys. Rev. B, 73[8] (2006) pp.0854061-0854066

Keivan Esfarjani, Mona Zebarjadi and Yoshiyuki Kawazoe
A General-Purpose Approach for Calculating Transport in Contact-Molecule-Contact System: TARABORD Implementation and Application to a Polythiophene-Based Nanodevice

Thin Solid Films, 499 (2006) pp.269-274

Amir A. Farajian, Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe
Interaction of Single-Walled Carbon Nanotubes with Alkylamines: An Ab Initio Study

Thin Solid Films, 499 (2006) pp.256-258

Olga V. Pupysheva, Amir A. Farajian, Hitoshi Nejo, Hiroshi Mizuseki and Yoshiyuki Kawazoe
Ab Initio Quantum Chemical Investigation of Several Isomers of Anionic Si₆

Chem. Phys. Lett., 418 (2006) pp.475-480

Masae Takahashi and Yoshiyuki Kawazoe
Ab Initio Calculations of the Stability of a Vacancy in Na Clusters and Correlation with Melting

Phys. Rev. B, 73[3] (2006) pp.0354251-0354256

Masahiro Itoh, Vijay Kumar and Yoshiyuki Kawazoe
Interaction between a Single Pt Atom and a Carbon Nanotube Studied by Density Functional Theory

Phys. Rev. B, 73[12] (2006) pp.1254101-1254106

G. Chen and Y. Kawazoe
First-Principles Calculations of Hyperfine Parameters with the All-Electron Mixed-Basis Method

Phys. Rev. B, 73[4] (2006) pp.04511101-04511121

M. S. Bahramy, M. H. F. Sluiter and Y. Kawazoe
Lattice Constants and Electron Gap Energies of Nano- and Subnano-Sized Cerium Oxides from the Experiments and First-Principles Calculations

J. Alloys. Compd., 408-412 (2006) pp.1145-1148

S. Tsunekawa, J.-T. Wang and Y. Kawazoe
Finite-Temperature Magnetism of Tetragonal Iron

Appl. Phys. Lett., 88[13] (2006) pp.1325131-1325133

Jian-Tao Wang, Ding-Sheng Wang and Y. Kawazoe
Microscopic Model of Clathrate Compounds

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.1-7

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, O. V. Prokuda, R. V. Belosludov and Y. Kawazoe
Thermodynamic Properties of Hydrate Phases Immersed in Ice Phase

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.198-205

V. R. Belosludov, O. S. Subbotin, D. S. Krupskii, T. Ikeshoji, R. V. Belosludov, Y. Kawazoe and J. Kudoh
Local Pressure and Density Distribution in Methane Hydrate-Ice Ih System

Journal of Physics: Conference Series [ACCMS-3], 29 (2006) pp.206-209

O. S. Subbotin, T. Ikeshoji, V. R. Belosludov, J. Kudoh, R. V. Belosludov and Y. Kawazoe
First-Principles-Based Simulations of Relaxor Ferroelectrics

Phase Transitions, 79[1-2] (2006) pp.91-121

B. P. Burton, E. Cockayne, S. Tinte and U. V. Waghmare
First Principles Investigation of the Magnetic Circular Dichroism Spectra of Co-Doped Anatase and Rutile TiO₂

Phys. Rev. B, 73[12] (2006) pp.1212011-1212014

Hongming Weng, Jinming Dong, T. Fukumura, M. Kawasaki and Y. Kawazoe
Thickness Dependence of the Atomic and Electronic Structures of TiO₂ Rutile (110) Slabs and the Effects on the Electronic and Magnetic Properties of Supported Clusters of Pd and Rh

Phys. Rev. B, 73[7] (2006) pp.07540101-07540110

P. Murugan, Vijay Kumar and Yoshiyuki Kawazoe
Using First-Prinsiples Results to Calculate Finite-Temperature Thermodynamic Properties of the Nb-Ni μ Phase in the Bragg-Williams Approximation

Philosophical Magazine, 86[12] (2006) pp.1631-1641

N. Dupin, S. G. Fries, J.-M. Joubert, B. Sundman, M.H.F. Sluiter, Y. Kawazoe and A. Pasturel
Intermolecular Potential for Methane in Zeolite A and Y: Adsorption Isotherm and Related Properties

Solid State Sci., 8 (2006) pp.248-258

Pradip Kr. Ghorai, Marcel Sluiter, S. Yashonath and Y. Kawazoe
Electronic and Transport Properties of Ferrocene: Theoretical Study

Jpn. J. Appl. Phys., 45[4B] (2006) pp.3768-3771

Tomoki Uehara, Rodion V. Belosludov, Amir A. Farajian, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
Electronic and Magnetic Properties of Double-Impurities-Doped TiO₂ (rutile): First-Principles Calculations

J. Appl. Phys., 99[8] (2006) pp.08M1051-08M1053

P. Murugan, R.V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki and Y. Kawazoe
Stable Aluminum and Chromium Oxide Clusters as Precursors to Nanoscale Materials

Compt. Mater. Sci., 35 (2006) pp.366-370

T. Morisato, N.O. Jones, S.N. Khanna and Y. Kawazoe
Origin and Temperature Dependence of the Electric Dipole Moment in Niobium Clusters

Phys. Rev. B, 73[12] (2006) pp.12541801-12541814

Kristopher E. Andersen, Vijay Kumar, Yoshiyuki Kawazoe and Warren E. Pickett
Quasi-Particle Spectrum of Nano-Scale Superconducting Plate under a Magnetic Field

J. Phys. Chem. Sol., 67 (2006) pp.369-372

Masaru Kato, Hisataka Suematsu, Masahiko Machida, Tomio Koyama and Takekazu Ishida
Symmetry of Photoexcited States and Large-Shift Raman Scattering in Two-Dimensional Mott Insulators

J. Phys. Soc. Jpn., 75[3] (2006) pp.0347131-0347136

T. Tohyama
Clustering of Cr in GaN Nanotubes and the Onset of Ferrimagnetic Order

Phys. Rev. B, 73[20] (2006) pp.2053201-2053206

Q. Wang, Q. Sun, P. Jena and Y. Kawazoe
Electron Affinities and Ionization Potentials of 4d and 5d Transition Metal Atoms by CCSD(T), MP2 and Density Functional Theory

Chem. Phys. Lett., 423 (2006) pp.81-86

Z. J. Wu and Y. Kawazoe
Bonding Nature and Magnetism in Small MoX₂ (X = O and S) Clusters - A Comparative Study by First Principles Calculations

Chem. Phys. Lett., 423 (2006) pp.202-207

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe and Norio Ota
Preface

Comput. Mater. Sci., 36 (2006) pp.xi-xii

Vijay Kumar, Rodion V. Belosludov, Vladimir R. Belosludov and Yoshiyuki Kawazoe
Alchemy at the Nanoscale: Magic Heteroatom Clusters and Assemblies

Comput. Mater. Sci., 36 (2006) pp.1-11

Vijay Kumar
A First Principles Study of the Elastic Properties in Perovskite-Type RRh₃B and RRh₃C with R = Sc, Y and La

Comput. Mater. Sci., 36 (2006) pp.12-16

R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, Vijay Kumar, K. Nakajima and Y. Kawazoe
Theoretical Study of Polarons and Self-Trapped Excited States in One-Dimensional C₆₀ Crystal

Comput. Mater. Sci., 36 (2006) pp.17-25

V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov, Y. Kawazoe and J. Kudoh
Theoretical Proposal of Planar Silicon Oligomer and Silicon Benzene

Comput. Mater. Sci., 36 (2006) pp.30-35

Masae Takahashi and Yoshiyuki Kawazoe
Dilute Magnetic III-V Semiconductor Spintronics Materials: A first-Principles Approach

Comput. Mater. Sci., 36 (2006) pp.84-90

G. P. Das, B. K. Rao, P. Jena and Y. Kawazoe
First-Principles Calculations of Optical Absorption Spectra of Atoms in the Vacuum and Crystals

Comput. Mater. Sci., 36 (2006) pp.125-129

Kaoru Ohno, Miou Furuya, Soh Ishii, Yoshifumi Noguchi, Shohei Iwata, Yoshiyuki Kawazoe, Shinichiro Nagasaka, Takehisa Yoshinari and Yoshio Takahashi
Realization of Molecular Interconnection for Molecular Electronics: Theoretical Aspects

Comput. Mater. Sci., 36 (2006) pp.130-134

R. V. Belosludov, A. A. Farajian, Y. Kikuchi, H. Mizuseki and Y. Kawazoe
Dynamic Formation Process of Bi Line Structure on Si(100) Surface

Comput. Mater. Sci., 36 (2006) pp.135-138

Jian-Tao Wang, Ding-Sheng Wang, En-Ge Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Masamichi Naitoh and Satoshi Nishigaki
Cs Doping Effects on Electronics Structure of Thin Nanotubes

Comput. Mater. Sci., 36 (2006) pp.152-158

Mohammad Khazaei, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe
First Principles Studies of Magnesium Oxide Clusters by Parallelized Tohoku University Mixed-Basis Program TOMBO

Comput. Mater. Sci., 36 (2006) pp.171-175

Amit Jain, Vijay Kumar, Marcel Sluiter and Yoshiyuki Kawazoe
Dynamics and Equation of State of Hydrogen Clathrate Hydrate as a Function of Cage Occupation

Comput. Mater. Sci., 36 (2006) pp.229-233

Talgat M. Inerbaev, Vladimir R. Belosludov, Rodion V. Belosludov, Marcel Sluiter and Yoshiyuki Kawazoe
Modelling of the Structure and Vibrational Properties of LDA, HDA, and VHDA Amorphous Ices

Comput. Mater. Sci., 36 (2006) pp.253-257

O. S. Subbotin, V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov and Y. Kawazoe
Ring Structures of Small ZnO Clusters

Comput. Mater. Sci., 36 (2006) pp.258-262

Amit Jain, Vijay Kumar and Yoshiyuki Kawazoe
Terahertz Vibrational Modes of Crystalline Salicylic Acid by Numerical Model Using Periodic Density Functional Theory

Jpn. J. of Appl. Phys., 45[5A] (2006) pp.4170-4175

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi and Yoshiyuki Kawazoe
Terahertz Phonon Modes of an Intermolecular Network of Hydrogen Bonds in an Anhydrous β-D-Glucopyranose Crystal

Chem. Phys. Lett., 423 (2006) pp.439-444

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi, Ryunosuke Note and Yoshiyuki Kawazoe
Theoretical Study of Conductance Properties of Metallocene

J. Jpn. Inst. Metals., 70[6] (2006) pp.478-482

Tomoki Uehara, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe
Activation Barriers of CO Oxidation on Pt-M (M=Ru, Sn) Alloys

J. Jpn. Inst. Metals., 70[6] (2006) pp.495-499

Toshiaki Oka, Hiroshi Mizuseki and Yoshiyuki Kawazoe
The Influence of Correlation on the Interpretation of Hund’s Multiplicity Rule: A Quantum Monte Carlo Study

J. Chem. Phys., 125[1] (2006) pp.0141011-0141019

Takayuki Oyamada, Kenta Hongo, Yoshiyuki Kawazoe and Hiroshi Yasuhara
Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)

Phys. Rev. Lett., 97[4] (2006) pp.0461031-0461034

Jian-Tao Wang, Changfeng Chen, E.G. Wang, Ding-Sheng Wang, H. Mizuseki and Y. Kawazoe
First Excited State Properties and Static Hyperpolarizability of Ruthenium (II) Ammine Complexes

J. Chem Theory Comput., 2[5] (2006) pp.1325-1334

Talgat M. Inerbaev, Rodion V. Belosludov, Hiroshi Mizuseki, Masae Takahashi and Yoshiyuki Kawazoe
Low-Frequency Vibrations of Crystalline α,α-Trehalose Dihydrate

Chem. Phys. Lett., 429 (2006) pp.371-377

Masae Takahashi, Yoshiyuki Kawazoe, Yoichi Ishikawa and Hiromasa Ito
Magneto-Optical Kerr Effects of Half-Metallic Ferromagnetic Transition Metal Chalcogenides in Zinc-Blende and Wurtzite Structures

Phys. Rev. B, 74[8] (2006) pp.852051-852056

Hongming Weng, Yoshiyuki Kawazoe and Jinming Dong
Self-Consistent Study of Single Molecular Transistor Modulated by Transverse Field

J. Chem. Phys., 125 (2006) pp.847101-847106

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe
Transition between N- and Z-Shaped Current-Voltage Characteristics in Semiconductor Multiple-Quantum-Well Structures

J. Appl. Phys., 100[3] (2006) pp.0337181-0337189

O.V. Pupysheva, A.V. Dmitriev, A.A. Farajian, H. Mizuseki and Y. Kawazoe
Mechanism of the Increase in Bulk Modulus of Perovskite ScRh₃B_x by Vacancies

Phys. Rev. B, 73[18] (2006) pp.1841021-1841029

Ryoji Sahara, Toetsu Shishido, Akiko Nomura, Kunio Kudou, Shigeru Okada, Vijay Kumar, Kazuo Nakajima and Yoshiyuki Kawazoe
Effects of Morphology and Doping on the Electronic and Structural Properties of Hydrogenated Silicon Nanowires

Nano Letters, 6[5] (2006) pp.920-925

Abhishek Kumar Singh, Vijay Kumar, Ryunosuke Note and Yoshiyuki Kawazoe
Effect of Au Coating on the Magnetic and Structural Properties of Fe Nanoclusters for Use in Biomedical Applications: A Density-Functional Theory Study

Phys. Rev. B, 73[13] (2006) pp.1344091-1344096

Q. Sun, A.K. Kandalam, Q. Wang, P. Jena, Y. Kawazoe and M. Marquez
Defect Structure of Nonstoichiometric Plutonium Oxide

J. Phys. Soc. Jpn., 75 (2006) pp.143-145

K. Konashi, H. Matsui, Y. Kawazoe, M. Kato and S. Minamoto
The Electronic Structure of the Dizincocene Core

Chem. Phys., 327 (2006) pp.283-290

Michael R. Philpott and Yoshiyuki Kawazoe
Magnetic Circular Dichroism Spectra in a II-VI Diluted Magnetic Semiconductor Zn_1-xCr_xTe: First-Principles Calculations

Phys. Rev. B, 74[11] (2006) pp.1152011-1152015

Hongming Weng, Jinming Dong, Tomoteru Fukumura, Masashi Kawasaki and Yoshiyuki Kawazoe
Charged and Magnetic Fullerenes of Silicon by Metal Encapsulation: Predictions from ab initio Calculations

Phys. Rev. B, 74[12] (2006) pp.1254111-1254115

Vijay Kumar, Abhishek Kumar Singh and Yoshiyuki Kawazoe
First Principles Calculation of Terahertz Vibrational Modes of a Disaccharide Monohydrate Crystal of Lactose

Jpn. J. Appl. Phys., 45[43] (2006) pp.L1156-L1158

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi, Ryunosuke Note and Yoshiyuki Kawazoe
Theoretical Investigation of Stable Structures of Ge₆ Clusters with Various Negative Charges

Mater. Trans., 47[11] (2006) pp.2624-2628

Hideki Kikuchi, Masae Takahashi and Yoshiyuki Kawazoe
All-Electron GW Calculation for Quasiparticle Energies in C₆₀

Mater. Trans., 47[11] (2006) pp.2620-2623

Hitoshi Adachi, Soh Ishii, Kaoru Ohno, Kyoko Ichinoseki and Yoshiyuki Kawazoe
Boron Nonstoichiometry, Hardness and Oxidation Resistance of Perovskite-type CeRh₃B_x(x=0-1)

J. Alloy. Compd., 426 (2006) pp.304-307

T. Shishido, M. Oku, J. Ye, S. Okada, K. Kudou, K. Iizumi, Y. Sawada, Y. Ishizawa, A. Nomura, T. Sugawara, K. Obara, R. Sahara, K. Yubuta, H. Kojima, V. Kumar, M. Tanaka, K. Shimamura, S. Oishi, S. Kohiki, Y. Kawazoe and K. Nakajima
Structural and Magnetic Stabilities of Cubic and Orthorhombic Phases of CeMnNi₄

Appl. Phys. Lett., 89 (2006) pp.2225021-2225023

P. Murugan, Abhishek Kumar Singh, G. P. Das and Yoshiyuki Kawazoe
First-Principles Study of Phenyl Ethylene Oligomers as Current-switch

Phys. Lett. A, 359 (2006) pp. 487-493

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe
Electronic Structure and Optical Properties of Layered Perovskites Sr₂MO₄ ( M=Ti, V, Cr, and Mn ) : An ab initio Study

Phys. Rev. B, 74[20] (2006) pp. 2051121-2051129

Hongming Weng, Y. Kawazoe, Xiangang Wan and Jinming Dong
First-Principles Calculations of the Far-infrared Absorption Spectrum of 4'-Dimethylamino-N-Methyl-4-Stilbazolium Tosylate

Chem. Phys. Lett., 432[1-3] (2006) pp. 157-162

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi, Ryunosuke Note and Yoshiyuki Kawazoe
Excited State Properties and Quadratic Optical Nonlinearities in Charged Organic Chromophores: Theoretical Analysis

J. Chem. Phys., 125 (2006) pp.2347021-2347028

Talgat M. Inerbaev, Shigeki Saito, Rodion V. Belosludov, Hiroshi Mizuseki, Masae Takahashi, and Yoshiyuki Kawazoe
Vacancy Induced Structural and Magnetic Transition in MnCo_1-xGe

Appl. Phys. Lett., 89 (2006) pp.2625041-2625043

Jian-Tao Wang, Ding-Sheng Wang, Changfeng Chen, O. Nashima, T. Kanomata, H. Mizuseki and Y. Kawazoe
Surface and Bulklike Phonon Modes of Si (100) Nanometer Thin Film

Chem. Phys. Lett., 433 (2006) pp.86-90

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi, Ryunosuke Note, and Yoshiyuki Kawazoe
Special Issue on Advances in Computational Materials Science and Engineering IV-Preface

Mater. Trans., 47[11] (2006) p.2611

Yoshiyuki Kawazoe, and Masanori Kohyama
Diffusion Monte Carlo Study of Atomic Systems from Li to Ne

Mater. Trans., 47[11] (2006) pp.2612-2616

Kenta Hongo, Yoshiyuki Kawazoe, and Hiroshi Yasuhara
Quantum Monte Carlo Study of Electron Correlation in Chromium-Doped Silicon Cluster Cr@Si₁₂

Mater. Trans., 47[11] (2006) pp.2617-2619

Kenta Hongo, Vijay Kumar, Yoshiyuki Kawazoe, and Hiroshi Yasuhara
Geometries and electronic properties of Ta_n, Ta_nO and TaO_n (n=1-3) clusters

J. Molecular Structure-THEOCHEM, 764[1-3] (2006) pp.123-132

Z. J. Wu, Yoshiyuki Kawazoe and J. Meng
Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mu phase in the Bragg-Williams approximation

Philo. Mag., 86[12] (2006) pp.1631-1641

N. Dupin, S. G. Fries, J. M. Joubert, B. Sundman, M. H. F. Sluiter, Yoshiyuki Kawazoe, and A. Pasturel
Proceeding of The Second Conference of The Asian Consortium for Computational Materials Science - Preface -

Comp. Mater. Sci., 36[1-2] (2006) pp. XI-XII

V. Kumar, R. V. Belosludov, V. R. Belosludov, and Yoshiyuki Kawazoe
Electronic Structure and Optical Properties Of Layered Perovslotes Sr₂MO₄ (M=Ti, V, Cr, and Mn): An ab intio Study (vol 74, 205112, 2006)

Phys. Rev. B, 74[24] (2006) p.2499011

Hongming Weng, Yoshiyuki Kawazoe, Xiangang Wan, and Jinming Dong
Electronic Structure of Dimetallocene Molecules: Dizincocene Zn₂(η⁵-C₅Me₅)₂

J. Molecular Structure: THEOCHEM. 773 [1-3] (2006) pp.43-52

Michael R. Philpott and Yoshiyuki Kawazoe
Evolution of the Dizincocene Metal-Metal Bond in the Series Zn₂L₂ where L = H, CH₃, F, η⁵- C₅H₅

J. Molecular Structure: THEOCHEM. 776 (2006) pp.113-123

Michael R. Philpott and Yoshiyuki Kawazoe
Field-Induced Transitions in a Single Crystal of ErZn₂

J. Phys.: Conference Series, 51 (2006) pp.131-134

T. Kitai, H. Yoshida, S. Abe, T. Kawae, T. Kaneko and Y. Kawazoe

To the top of this page

[ Privacy Policy ]

東北大学金属材料研究所川添研究室-Institute for Materials Research, Tohoku University Kawazoe Laboratory

This Page

Kawazoe Laboratory Publications (2006)

Hardness and Oxidation Resistance of the Perovskite-Type RRh3BxC1-x (R=Y, Sc)

Synthesis, Boron-Nonstoichiometry and Hardness of Perovskite-Type Rare Earth Rhodium Borides RRh3Bx (R = La, Gd, Lu and Sc)

Thermoelectric Properties of a Nanocontact Made of Two-Capped Single-Wall Carbon Nanotubes Calculated within the Tight-Binding Approximation

A General-Purpose Approach for Calculating Transport in Contact-Molecule-Contact System: TARABORD Implementation and Application to a Polythiophene-Based Nanodevice

Interaction of Single-Walled Carbon Nanotubes with Alkylamines: An Ab Initio Study

Ab Initio Quantum Chemical Investigation of Several Isomers of Anionic Si6

Ab Initio Calculations of the Stability of a Vacancy in Na Clusters and Correlation with Melting

Interaction between a Single Pt Atom and a Carbon Nanotube Studied by Density Functional Theory

First-Principles Calculations of Hyperfine Parameters with the All-Electron Mixed-Basis Method

Lattice Constants and Electron Gap Energies of Nano- and Subnano-Sized Cerium Oxides from the Experiments and First-Principles Calculations

Finite-Temperature Magnetism of Tetragonal Iron

Microscopic Model of Clathrate Compounds

Thermodynamic Properties of Hydrate Phases Immersed in Ice Phase

Local Pressure and Density Distribution in Methane Hydrate-Ice Ih System

First-Principles-Based Simulations of Relaxor Ferroelectrics

First Principles Investigation of the Magnetic Circular Dichroism Spectra of Co-Doped Anatase and Rutile TiO2

Thickness Dependence of the Atomic and Electronic Structures of TiO2 Rutile (110) Slabs and the Effects on the Electronic and Magnetic Properties of Supported Clusters of Pd and Rh

Using First-Prinsiples Results to Calculate Finite-Temperature Thermodynamic Properties of the Nb-Ni μ Phase in the Bragg-Williams Approximation

Intermolecular Potential for Methane in Zeolite A and Y: Adsorption Isotherm and Related Properties

Electronic and Transport Properties of Ferrocene: Theoretical Study

Electronic and Magnetic Properties of Double-Impurities-Doped TiO2 (rutile): First-Principles Calculations

Stable Aluminum and Chromium Oxide Clusters as Precursors to Nanoscale Materials

Origin and Temperature Dependence of the Electric Dipole Moment in Niobium Clusters

Quasi-Particle Spectrum of Nano-Scale Superconducting Plate under a Magnetic Field

Symmetry of Photoexcited States and Large-Shift Raman Scattering in Two-Dimensional Mott Insulators

Clustering of Cr in GaN Nanotubes and the Onset of Ferrimagnetic Order

Electron Affinities and Ionization Potentials of 4d and 5d Transition Metal Atoms by CCSD(T), MP2 and Density Functional Theory

Bonding Nature and Magnetism in Small MoX2 (X = O and S) Clusters - A Comparative Study by First Principles Calculations

Preface

Alchemy at the Nanoscale: Magic Heteroatom Clusters and Assemblies

A First Principles Study of the Elastic Properties in Perovskite-Type RRh3B and RRh3C with R = Sc, Y and La

Theoretical Study of Polarons and Self-Trapped Excited States in One-Dimensional C60 Crystal

Theoretical Proposal of Planar Silicon Oligomer and Silicon Benzene

Dilute Magnetic III-V Semiconductor Spintronics Materials: A first-Principles Approach

First-Principles Calculations of Optical Absorption Spectra of Atoms in the Vacuum and Crystals

Realization of Molecular Interconnection for Molecular Electronics: Theoretical Aspects

Dynamic Formation Process of Bi Line Structure on Si(100) Surface

Cs Doping Effects on Electronics Structure of Thin Nanotubes

First Principles Studies of Magnesium Oxide Clusters by Parallelized Tohoku University Mixed-Basis Program TOMBO

Dynamics and Equation of State of Hydrogen Clathrate Hydrate as a Function of Cage Occupation

Modelling of the Structure and Vibrational Properties of LDA, HDA, and VHDA Amorphous Ices

Ring Structures of Small ZnO Clusters

Terahertz Vibrational Modes of Crystalline Salicylic Acid by Numerical Model Using Periodic Density Functional Theory

Terahertz Phonon Modes of an Intermolecular Network of Hydrogen Bonds in an Anhydrous β-D-Glucopyranose Crystal

Theoretical Study of Conductance Properties of Metallocene

Activation Barriers of CO Oxidation on Pt-M (M=Ru, Sn) Alloys

The Influence of Correlation on the Interpretation of Hund’s Multiplicity Rule: A Quantum Monte Carlo Study

Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)

First Excited State Properties and Static Hyperpolarizability of Ruthenium (II) Ammine Complexes

Low-Frequency Vibrations of Crystalline α,α-Trehalose Dihydrate

Magneto-Optical Kerr Effects of Half-Metallic Ferromagnetic Transition Metal Chalcogenides in Zinc-Blende and Wurtzite Structures

Self-Consistent Study of Single Molecular Transistor Modulated by Transverse Field

Transition between N- and Z-Shaped Current-Voltage Characteristics in Semiconductor Multiple-Quantum-Well Structures

Mechanism of the Increase in Bulk Modulus of Perovskite ScRh3Bx by Vacancies

Effects of Morphology and Doping on the Electronic and Structural Properties of Hydrogenated Silicon Nanowires

Effect of Au Coating on the Magnetic and Structural Properties of Fe Nanoclusters for Use in Biomedical Applications: A Density-Functional Theory Study

Defect Structure of Nonstoichiometric Plutonium Oxide

The Electronic Structure of the Dizincocene Core

Magnetic Circular Dichroism Spectra in a II-VI Diluted Magnetic Semiconductor Zn1-xCrxTe: First-Principles Calculations

Charged and Magnetic Fullerenes of Silicon by Metal Encapsulation: Predictions from ab initio Calculations

First Principles Calculation of Terahertz Vibrational Modes of a Disaccharide Monohydrate Crystal of Lactose

Theoretical Investigation of Stable Structures of Ge6 Clusters with Various Negative Charges

All-Electron GW Calculation for Quasiparticle Energies in C60

Boron Nonstoichiometry, Hardness and Oxidation Resistance of Perovskite-type CeRh3Bx(x=0-1)

Structural and Magnetic Stabilities of Cubic and Orthorhombic Phases of CeMnNi4

First-Principles Study of Phenyl Ethylene Oligomers as Current-switch

Electronic Structure and Optical Properties of Layered Perovskites Sr2MO4 ( M=Ti, V, Cr, and Mn ) : An ab initio Study

First-Principles Calculations of the Far-infrared Absorption Spectrum of 4'-Dimethylamino-N-Methyl-4-Stilbazolium Tosylate

Excited State Properties and Quadratic Optical Nonlinearities in Charged Organic Chromophores: Theoretical Analysis

Vacancy Induced Structural and Magnetic Transition in MnCo1-xGe

Surface and Bulklike Phonon Modes of Si (100) Nanometer Thin Film

Special Issue on Advances in Computational Materials Science and Engineering IV-Preface

Diffusion Monte Carlo Study of Atomic Systems from Li to Ne

Quantum Monte Carlo Study of Electron Correlation in Chromium-Doped Silicon Cluster Cr@Si12

Geometries and electronic properties of Tan, TanO and TaOn (n=1-3) clusters

Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mu phase in the Bragg-Williams approximation

Proceeding of The Second Conference of The Asian Consortium for Computational Materials Science - Preface -

Kawazoe Laboratory Publications
(2006)

Hardness and Oxidation Resistance of the Perovskite-Type RRh₃B_xC_1-x (R=Y, Sc)

Synthesis, Boron-Nonstoichiometry and Hardness of Perovskite-Type Rare Earth Rhodium Borides RRh₃B_x (R = La, Gd, Lu and Sc)

Ab Initio Quantum Chemical Investigation of Several Isomers of Anionic Si₆

First Principles Investigation of the Magnetic Circular Dichroism Spectra of Co-Doped Anatase and Rutile TiO₂

Thickness Dependence of the Atomic and Electronic Structures of TiO₂ Rutile (110) Slabs and the Effects on the Electronic and Magnetic Properties of Supported Clusters of Pd and Rh

Electronic and Magnetic Properties of Double-Impurities-Doped TiO₂ (rutile): First-Principles Calculations

Bonding Nature and Magnetism in Small MoX₂ (X = O and S) Clusters - A Comparative Study by First Principles Calculations

A First Principles Study of the Elastic Properties in Perovskite-Type RRh₃B and RRh₃C with R = Sc, Y and La

Theoretical Study of Polarons and Self-Trapped Excited States in One-Dimensional C₆₀ Crystal

Mechanism of the Increase in Bulk Modulus of Perovskite ScRh₃B_x by Vacancies

Magnetic Circular Dichroism Spectra in a II-VI Diluted Magnetic Semiconductor Zn_1-xCr_xTe: First-Principles Calculations

Theoretical Investigation of Stable Structures of Ge₆ Clusters with Various Negative Charges

All-Electron GW Calculation for Quasiparticle Energies in C₆₀

Boron Nonstoichiometry, Hardness and Oxidation Resistance of Perovskite-type CeRh₃B_x(x=0-1)

Structural and Magnetic Stabilities of Cubic and Orthorhombic Phases of CeMnNi₄

Electronic Structure and Optical Properties of Layered Perovskites Sr₂MO₄ ( M=Ti, V, Cr, and Mn ) : An ab initio Study

Vacancy Induced Structural and Magnetic Transition in MnCo_1-xGe

Quantum Monte Carlo Study of Electron Correlation in Chromium-Doped Silicon Cluster Cr@Si₁₂

Geometries and electronic properties of Ta_n, Ta_nO and TaO_n (n=1-3) clusters

Electronic Structure and Optical Properties Of Layered Perovslotes Sr₂MO₄ (M=Ti, V, Cr, and Mn): An ab intio Study (vol 74, 205112, 2006)

Electronic Structure of Dimetallocene Molecules: Dizincocene Zn₂(η⁵-C₅Me₅)₂

Evolution of the Dizincocene Metal-Metal Bond in the Series Zn₂L₂ where L = H, CH₃, F, η⁵- C₅H₅

Field-Induced Transitions in a Single Crystal of ErZn₂