Publication list (2001 - 2012) [Up][Top][Top(J)]

(Start 1/9, 2003)(Update 4/2, 2012)

[2012][2011][2010][2009][2008][2007][2006][2005][2004][2003][2002][2001]

[Publication in 2012][Head]
Jun-ichi Inoue and Akihiro Tanaka, "Photoinduced spin Chern number change a two-dimensional quantum spin Hall insulator with broken spin rotational symmetry", Phys. Rev. B85 (2012) 125425.
I. V. Solovyev, "Magnetic structure of noncentrosymmetric perovskites PbVO₃ and BiCoO₃: theoretical analysis", Phys. Rev. B85 (2012) 054420.
K. Kobayashi and S. Komatsu, "First-Principles Study of 8H-, 10H-, 12H-, and 18H-SiC Polytypes", Journal of the Physical Society of Japan, Vol. 81, No. 2 (2012) 024714.
[Review in 2012]
[in printing]
[Submitting]
[Publication in 2011][Head]
Y. Obukuro, H. Nakamura, K. Obata, S. Matsushima, M. Arai and K. Kobayashi, "First-principles study on electronic structure of Sr₂Bi₂O₅ crystal", J. Phys. Chem. Solids 72 (2011) 1477 - 1481.
K. Takazawa, K. Mitsuishi and J. Inoue, "Direct electron beam writing of Bragg gratings in exciton polariton waveguides of organic dye nanofibers", Appl. Phys. Lett. 99 (2011) 253302.
M. Nishino, C. Enachescu, S. Miyashita, P. A. Rikvold, K. Boukheddaden and F. Varret, "Macroscopic nucleation phenomena in continuum media with long-range interactions", SCIENTIFIC REPORTS 1 (2011) 162.
T. Nakata, P. A. Rikvold, T. Mori, M. Nishino and S. Miyashita, "Crossover between a short-range and a long-range Ising model", Phys. Rev. B84 (2011) 054433.
K. Takazawa, J. Inoue, K. Mitsuishi, T. Takamasu, "Micrometer-Scale Photonic Circuit Components Based on Propergation of Exciton Polaritons in Organic Dye Nanofibers", Adv. Mater. 23 [32] (2011) 3659 - 3663.
Y. Tanaka, J. Kim, Y. Tateyama, J. Inoue, N. Kojima, K. Jimura, S. Hayashi, M. Jun, T. Mori, T. Ohno, "Proton Diffusion in Anhydrous Nafion-Blend Membrane for High Temperature PEFCs", ECS Transactions 35 [32] (2011) 107 - 113.
W. Hayami, S. Otani, "Structural Stability of Boron Clusters with Octahedral and Tetrahedral Symmetries", J. Phys. Chem. A 115 (2011) 8204 - 8207.
Ken-Ichiro Imura, Yositake Takane, Akihiro Tanaka, "Spin Berry phase in anisotropic topological insulators", Phys. Rev. B84, 195406(2011). [MPTG]
Ken-Ichiro Imura, Yositake Takane, and Akihiro Tanaka, "Weak topological insulator with protected gapless helical states", Phys. Rev. B84, 035443(2011).
I. V. Solovyev, "Optimized Effective Potential Model for the Double Perovskites Sr_2-xY_xVMoO₆ and Sr_2-xY_xVTcO₆", J. Phys.: Condens. Matter 23 (2011) 326002. [MPTG]
J. Inoue, "Valley-contrastive selection rules of a nonlinear optical transition in graphene with an energy gap", Phys. Rev. B83, 205404(2011).
J. Inoue, "Optical tuning of Berry phase effect in topological insulators", Journal of Luminescence 131[3] (2011) 482 - 485 [DPC'10].
I. V. Solovyev, "Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO₃ with distorted perovskite structure", Journal of Computational Electronics, Vol. 10, No. 1-2 (2011) 21 - 34.
Y. Shirako, H. Satsukawa, X. X. Wang, J. J. Li, Y. F. Guo, M. Arai, K. Yamaura, M. Yoshida, H. Kojitani, T. Katsumata, Y. Inaguma, K. Hiraki, T. Takahashi, M. Akaogi, "Interger spin-chain antiferromagnetism of the 4d oxide CaRuO₃ with post-perovskite structure", Phys. Rev. B83, 174411(2011).
D. W. Boukhvalov, "First-principles modeling of the interactions of iron impurities with graphene and graphite", arXiv:1011.1950, phis. stat. solidi (b) 248, No. 6, 1347 - 1351 (2011).
R. Mathieu, S. A. Ivanov, G. V. Bazuev, M. Hudl, P. Lazor, I. V. Solovyev, P. Nordblad, "Magnetic order near 270 K in mineral and synthetic Mn₂FeSbO₆ ilmenite", Appl. Phys. Lett. 98, 202505(2011). [MPTG]
D. W. Boukhvalov, M. I. Katsnelson, "sp-electron magnetic clusters with a large spin in graphene", ACS NANO, Vol. 5, No. 4 (2011) 2440 - 2446.
V. S. Zagaynova, T. L. Makarova, N. G. Spitsina, D. W. Boukhvalov, "Synthesis and Magnetic Properties of Mn₁₂-Based Single Molecular Magnets with Benzene and Pentafluorobenzene Carboxylate Ligands", Journal of Superconductivity and Novel Magnetism (Proceedings of ICSM), Vol. 24, No. 1-2 (2011) 855 - 859.
S. B. Zhang, Y. F. Guo, Y. G. Shi, S. Yu, J. J. Li, X. X. Wang, M. Arai, K. Yamaura, E. Takayama-Muromachi, "Magnetic and electrical properties and carrier doping effects on the Fe-based host compound Sr₄Sc₂Fe₂As₂O₆", Phys. Rev. B83, 024505(2011).
I. V. Solovyev, "Spin-spiral inhomogeneity as the origin of ferroelectric activity in orthorhombic manganites", Phys. Rev. B83, 054404(2011).
Ting Liao, Taizo Sasaki, Shigeru Suehara and Ziqi Sun, "Position preference and diffusion path of an oxygen ion in apatite-type lanthanum silicate La_9.33Si₆O₂₆: a density functional study", Journal of Materials Chemistry 21 (2011) 3234 - 3242[DOI: 10.1039/C0JM02473B, Paper].
D. W. Boukhvalov, "Repair of magnetism in oxidized graphene nanoribbons", Chem. Phys. Lett., Vol. 501 (2011) 396 - 399.
D. W. Boukhvalov, "Modelling of epitaxial graphene functionalization", Nanotechnology 22 (2011) 055708.
I. V. Solovyev, "Realistic modeling of complex oxide materials", Computer Physics Communications 182 (2011) 43 - 45.
[Book in 2011]
T. Sasaki, "Sekkei Gijyutsu [Chapter 1/1.0.1-1.0.2]", Handbook of the environment energy materials (2011) 615 - 622 (in Japanese).
I. V. Solovyev, "Modeling of complex oxide materials with strong electron correlations from the first principles", LAP LAMBERT Academic Publishing GmbH & Co. KG (2011).
[Review in 2011]
[Publication in 2010][Head]
D. W. Boukhvalov, I. V. Solovyev, "Defects of the Crystal Structure and Jahn-Teller distortion in BiMnO₃", Phys. Rev. B82, 245101(2010).
D. W. Boukhvalov, V. V. Dobrovitski, P. Kögerler, M. Al-Saqer, M. I. Katsnelson, A. I. Lichtenstein, B. N. Harmon, "Effect of Ligand Substitution on the Exchange Interactions in {Mn₁₂}-Type Single-Molecule Magnets", Inorganic Chemistry, 49 (2010) 10902 - 10906.
D. W. Boukhvalov, "Stable antiferromagnetic graphone", Physica E: Low-dimensional Systems and Nanostructures, Vol. 43, Issue 1, 199 - 201(2010).
D. W. Boukhvalov, "Modeling of hydrogen and hydroxyl group migration on graphene", Physical Chemistry Chemical Physics 12 (2010) 15367 - 15371.
Y. Noguchi, K. Ohno, I. V. Solovyev, and T. Sasaki, "Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters: All-electron spin-polarized GW+T-matrix method", Phys. Rev. B81, 165411(2010).
S. Luo, S. Kohiki, K. Okada, A. Kohno, T. Tajiri, M. Arai, S. Ishii, D. Sekiba, M. Mitome, F. Shoji, "Effects of Hydrogen in Working Gas on Valence States of Oxygen in Sputter-Deposited Indium Tin Oxide Thin Films", APPLIED MATERIALS AND INTERFACES 2, 663 - 668(2010).
Y. Shi, Y. Guo, S. Yu, M. Arai, A. Sato, A. A. Belik, K. Yamaura and E. Takayama-Muromachi, "Crystal Growth and Structure and Magnetic Properties of the 5d Oxide Ca₃LiOsO₆: Extended Superexchange Magnetic Interaction in Oxide", J. Am. Chem. Soc. 132 (2010) 8474 - 8483.
K. Oyoshi, S. Nigo, J. Inoue, O. Sakai, H. Kitazawa and G. Kido, "Formation and disruption of current paths of anodic porous alumina films by conducting atomic force microscopy", Applied Surface Science 257 (2010) 837 - 841.
D. W. Boukhvalov, "Tuneable molecular doping of corrugated graphene", Surface Science 604 (2010) 2190 - 2193.
Hiroyuki Nakamura, Ichirou Ishii, Kenji Yamada, Shigenori Matsushima, Masao Arai and Kenkichiro Kobayashi, "First-principles energy band calculation for CaBi₂O₄ with monoclinic structure", Materials Chemistry and Physics, 121 (2010) 385 - 389.
I. V. Solovyev, Z. V. Pchelkina, "Magnetic-field control of the electric polarization in BiMnO₃", Phys. Rev. B82, 094425(2010).
J. Jin, G. S. Chang, W. Xu, Y. X. Zhou, D. W. Boukhvalov, L. D. Finkelstein, E. Z. Kurmaev, X. Y. Zhang, and A. Moewes, "Electronic structure of Mn in (Zn, Mn)O probed by resonant X-ray emission spectroscopy", Solid State Communications 150, 1065 - 1068(2010).
K. Kobayashi and S. Komatsu, "First-Principles Study of 30H-BN polytypes", Mat. Trans., Vol. 51, No. 9, 1497 - 1503(2010).
S. Komatsu, K. Kobayashi, Y. Sato, D. Hirano, T. Nakamura, T. Nagata, T. Chikyo, T. Watanabe, T. Takizawa, K. Nakamura, and T. Hashimoto: "Photoinduced Phase Transformations in Boron Nitride: New Polytypic Forms of sp³-Bonded (6H- and 30H-) BN", J. Phys. Chem. C 114, 13176(2010).
K. Takazawa, J. Inoue, K. Mitsuishi and T. Takamasu, "Fraction of a Millimeter Propagation of Exciton Polaritons in Photoexcited Nanofibers of Organic Dye", Phys. Rev. Lett. 105, No. 6, 067401(2010).
J. A. McLeod, Z. V. Pchelkina, L. D. Finkelstein, E. Z. Kurmaev, R. G. Wilks, A. Moewes, I. V. Solovyev, A. A. Belik and E. Takayama-Muromachi, "Electronic structure of BiMO₃ multiferroics and related oxides", Phys. Rev. B81, 144103(2010).
J. Inoue, A. Tanaka, "Photoinduced Transition between Conventional and Topological Insulators in Two-Dimensional Electronic Systems", Phys. Rev. Lett., 105, No. 1, 017401(2010).
J. Inoue, "Photoinduced adiabatic state transfer in low-dimensional electronic systems", Phys. Rev. B81, 125412(2010).
D. W. Boukhvalov, M. I. Katsnelson, "A new route towards uniformly functionalized single-layer graphene", J. Phys. D: Appl. Phys. 43, 175302(2010).
K. Kobayashi and S. Komatsu, "First-Principles Study of 6H-AlN under various pressure conditions", J. Phys.: Conf. Ser. 215, 012111(2010)[AIRAPT22].
Y. G. Shi, Y. F. Guo, S. Yu, M. Arai, A. A. Belik, A. Sato, K. Yamaura, E. Takayama-Muromachi, T. Varga, J. F. Mitchell, "High-pressure crystal growth and magnetic and electrical properties of the quasi-one dimensional osmium oxide Na₂OsO₄", J. Sol. St. Chem., 183, 402(2010).
M. Arai and Y. Hatsugai, "Numerical study of quantum Hall effect in two-dimensional multi-band system: single- and multi-layer graphene", Physica E, 42, 740 - 743(2010).
S. Suehara, T. Aizawa, and T. Sasaki, "Graphenelike surface boron layer: Structural phases on transition-metal diborides (0001)", Phys. Rev. B81, 085423(2010).
T. Takami, M. Isobe, M. Arai, T. Kawashima, E. Muromachi, "59Co NMR study on local magnetic properties of Ca_1-xNa_xCo₂O₄, International Conference on Magnetism (ICM) 2009, JOURNAL OF PHYSICS: CONFERENCE SERIES 200 (2010) 012197-1.
[Book in 2010]
M. Arai, J. Inoue, H. Suzuura, A. Tanaka, N. Taniguchi, a Japanese translation (First, second, third volumes, Yoshioka Shoten, 2009 - 2010) of an English textbook: A. Altland and B. Simons, "Condensed Matter Field Theory", Cambridge Univ. Press. 2006.
[Review in 2010]
T. Konishi, H. Segawa, S. Suehara, S. Todoroki and S. Inoue, "A Combinatorial Approach to the Discovery of Novel Functional Glass Materials", CERAMICS JAPAN, Vol. 45, No. 9 (2010) 733 - 737 (in Japanese).
S. Suehara, "First-Principles thermodynamic calculation: a first step", Kinzoku, Vol. 80, No. 1 (2010) 11 - 17 (in Japanese).
K. Kobayashi, "Materials Design in the First-Principles Calculations", Taikabutsu, Vol. 62, No. 9 (2010) 458 - 463 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Summary", Kinzoku, Vol. 80, No. 9 (2010) 66 - 75 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Presentation of reference materials", Kinzoku, Vol. 80, No. 8 (2010) 77 - 85 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Acceleration, parallel, computer", Kinzoku, Vol. 80, No. 7 (2010) 63 - 72 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Problems in the first-principles calculations", Kinzoku, Vol. 80, No. 6 (2010) 58 - 64 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Various methods (All-electron, CP, etc.)", Kinzoku, Vol. 80, No. 5 (2010) 57 - 64 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: E_k, E_tot, rho(r), the other is "extra", Kinzoku, Vol. 80, No. 4 (2010) 59 - 66 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: What is convergence?", Kinzoku, Vol. 80, No. 3 (2010) 67 - 73 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: First-Principles?", Kinzoku, Vol. 80, No. 2 (2010) 45 - 50 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Units and relative differences", Kinzoku, Vol. 80, No. 1 (2010) 63 - 69 (in Japanese).
[Publication in 2009][Head]
I. V. Solovyev, "Realistic Modeling of Complex Oxide Materials from the First Principles", Computational Electronics, 2009. IWCE '09. 13th International Workshop on (27-29 May, 2009).
R. P. Panguluri, S. Xu, Y. Moritomo, I. V. Solovyev and B. Nadgorny, "Disorder effects in half-metallic Sr₂FeMoO₆ single crystals", Appl. Phys. Lett. 94, 012501(2009).
K. Okada, S. Kohiki, M. Mitome, H. Tanaka, M. Arai, M. Mito, H. Deguchi, "Magnetoresistance and Microstructure of Magnetite Nanocrystals Dispersed in Indium-Tin Oxide Thin Films", APPLIED MATERIALS AND INTERFACES 1, 1893 - 1898(2009).
I. V. Solovyev, "Superexchange Interactions in Orthorhombically Distorted Titanates RTiO₃ (R= Y, Gd, Sm, and La)", 2009 New J. Phys. 11 093003.
I. V. Solovyev, Z. V. Pchelkina, "Magnetic ground state and multiferroicity in BiMnO₃", JETP Letters, Vol 89, No. 12, 597(2009).
Y. G. Shi, Y. F. Guo, S. Yu, M. Arai, A. A. Belik, A. Sato, K. Yamaura, E. Takayama-Muromachi, H. F. Tian, H. X. Yang, J. Q. Li, T. Varga, J. F. Mitchell, and S. Okamoto, "Continuous metal-insulator transition of the antiferromagnetic perovskite NaOsO₃", Phys. Rev. B80, 161104(R)(2009).
P. Mahadevan, F. Aryasetiawan, A. Janotti, and T. Sasaki, "Evolution of the electronic structure of a ferromagnetic metal: Case of SrRuO₃", Phys. Rev. B80, 035106(2009).
I. V. Solovyev, "Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites", Journal of the Physical Society of Japan, Vol. 78, No. 5 (2009) 054710.
K. Kobayashi and S. Komatsu, "First-Principles Study of 10H-BN and 10H-AlN", Journal of the Physical Society of Japan, Vol. 78, No. 4 (2009) 044706.
M. Arai and Y. Hatsugai, "Quantum Hall effects of graphene with multiorbitals: Topological numbers, Boltzmann conductance, and semiclassical quantization", Phys. Rev. B79, 075429(2009).
K. Yamaura, Y. Shirako, H. Kojitani, M. Arai, D. P. Young, M. Akaogi, M. Nakashima, T. Katsumata, Y. Inaguma and E. Takayama-Muromachi, "Synthesis and Magnetic and Charge-Transport Properties of the Correlated 4d Post-Perovskite CaRhO₃", J. Am. Chem. Soc. 131 (2009) 2722.
M. Isobe, M. Arai, E. Muromachi, "Thermoelectric Property of the One-Dimensional Metallic Cobalt Oxide CaCo₂O₄", The 2008 International Conference on Thermoelectrics (ICT2008), JOURNAL OF ELECTRONIC MATERIALS 38 (2009) 1166 - 1170.
M. Isobe, M. Arai, T. Kawashima, E. Muromachi, "Structure and Properties of the One-Dimensional Metallic Cobalt Oxide CaCo₂O₄", 21st International Symposium on Superconductivity (ISS2008), PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 469 (2009) 948 - 951.
[Review in 2009]
K. Kobayashi, "First-Principles Calculations in Detail: Potential", Kinzoku, Vol. 79, No. 12 (2009) 54 - 60 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: From Atom to Solid", Kinzoku, Vol. 79, No. 11 (2009) 73 - 80 (in Japanese).
K. Kobayashi, "First-Principles Calculations in Detail: Start", Kinzoku, Vol. 79, No. 10 (2009) 75 - 78 (in Japanese).
[Publication in 2008][Head]
S. Matsushima, K. Yamada, H. Nakamura, M. Arai and K. Kobayashi, "Electronic structure of Bi₂CuO₄ with antiferromagnetic spin ordering", J. Ceram. Soc. Jpn. 116 (2008) 589 - 592.
M. Nagaoka, S. Ishii, Y. Noguchi and K. Ohno, Mat. Trans., 49(11), 2420(2008).
J. Inoue, T. Ochiai and K. Sakoda, "Spontaneous emission properties of a quantum dot in an ultrahigh-Q cavity: Crossover from weak- to strong-coupling states and robust qunatum interference", Phys. Rev. A77, 015806(2008).
J. Inoue, T. Ochiai and K. Sakoda, "Spontaneous emission from an exciton in a quantum dot embedded in a microcavity", Phys. Stat. Sol. C5 (2008) 2473.
Yoshifumi Noguchi, Soh Ishii, Kaoru Ohno, and Taizo Sasaki, "Quasiparticle energy spectra of alkali-metal clusters: All-electron first-principles calculations", J. Chem. Phys. 129, 104104(2008).
K. Kobayashi and S. Komatsu, "First-Principles Study of BN, SiC and AlN Polytypes", Journal of the Physical Society of Japan, Vol. 77, No. 8 (2008) 084703.
T. Aizawa, S. Suehara, S. Hishita and S. Otani, "Surface phonon dispersion of ZrB₂(0001) 3^1/2x3^1/2-B", J. Phys.: Condens. Matter 20 (2008) 265006.
I. V. Solovyev, Z. V. Pchelkina, "Orbital Ordering and Magnetic Interactions in BiMnO₃", 2008 New J. Phys. 10 073021.
I. V. Solovyev, "Combining DFT and many-body methods to understand correlated materials", J. Phys.: Condens. Matter 20, 293201 (2008).
Shigeru Suehara, Olivier Noguera, Takashi Aizawa, Taizo Sasaki, and Jacques Lucas, "ab initio calculation of chain structures in chalcohalide glasses", J. NON-CRYSTALLINE SOLIDS, 354, 168-172(2008).
Sugata Ray, Priya Mahadevan, Suman Mandal, S. R. Krishnakumar, Carlos Seiti Kuroda, Taizo Sasaki, Tomoyasu Taniyama, and Mitsuru Itoh, "High temperature ferromagnetism in single crystalline dilute Fe-doped BaTiO₃", Phys. Rev. B77, 104416(2008).
Dong Chen, Taizo Sasaki, Jie Tang, and Lu-Chang Qin, "Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle", Phys. Rev. B77, 125412(2008).
Yoshifumi Noguchi, Soh Ishii, Kaoru Ohno, Igor Solovyev, and Taizo Sasaki, "First principles T-matrix calculations for Auger spectra of hydrocarbon systems", Phys. Rev. B77, 035132(2008).
I. V. Solovyev, "Spin-orbit superexchange physics emerging from interacting oxygen molecules in KO₂", 2008 New J. Phys. 10 013035.
[Publication in 2007][Head]
S. Balamurugan, K. Yamaura, M. Arai, and E. Takayama-Muromachi, "Charge transport and ferromagnetic critical behavior of the correlated 3d perovskite Sr_1-xCe_xCoO₃", Phys. Rev. B76, 014414(2007).
K. Kobayashi and S. Komatsu, "First-Principles Study of 5H-BN", Journal of the Physical Society of Japan, Vol. 76, No. 11 (2007) 113707.
K. Yamaura, M. Arai, A. Sato, A. B. Karki, D. P. Young, R. Movshovich, S. Okamoto, D. Mandrus, and E. Takayama-Muromachi, "NaV₂O₄: A Quasi-1D Metallic Antiferromagnet with Half-Metallic Chains", Phys. Rev. Lett., 99, No. 19, 196601 (2007).
I. V. Solovyev, "Correlation Energies in Distorted 3d-t_2g Perovskite Oxides", Journal of Experimental and Theoretical Physics, Vol. 105, No. 1 (2007) 46-54.
K. Kobayashi, K. Watanabe and T. Taniguchi, "First-principles study of various h-BN phases", Journal of the Physical Society of Japan, Vol. 76, No. 10 (2007) 104707.
Olivier Noguera and Shigeru Suehara, "High Nonlinear Optical Properties in TeO₂-Based Materials: Localized Hyperpolarisability Approach", Ferroelectrics, 347 (2007) 162-167.
R. Maezono, H. Watanabe, S. Tanaka, M. D. Towler and R. J. Needs, "Fragmentation Method Combined with Quantum Monte Carlo Calculations", Journal of the Physical Society of Japan, Vol. 76, No. 6, 064301(2007)
Yuan Xu Wang, Masao Arai, Taizo Sasaki and Chang Zeng Fan, "Ab initio study of monoclinic iridium nitride as a high bulk modulus compound", Phys. Rev. B75, 104110(2007).
I. V. Solovyev, Z. V. Pchelkina, V. I. Anisimov, "Construction of Wannier functions from localized atomic-like orbitals", Phys. Rev. B75, 045110(2007).
Shigenori Matsushima, Kenji Takehara, Hirokazu Yamane, Kenji Yamada, Hiroyuki Nakamura, Masao Arai, Kenkichiro Kobayashi, "First-principles energy band calculation for undoped and S-doped TiO₂ with anatase structure", Journal of Physics and Chemistry of Solids 68 (2007) 206.
Yuan Xu Wang, Masao Arai and Taizo Sasaki, "Marcasite osmium nitride with high bulk modulus: First-principles calculations", Appl. Phys. Lett. 90, 061922(2007).
Ryo Maezono, Andrea Ma, M. D. Towler, and R. J. Needs, "Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations", Phys. Rev. Lett., 98, No. 2, 025701 (2007).
[Review in 2007]
K. Kobayashi, "A distance between First-Principles Calculations and Experiments", Hyoumen Kagaku, Vol. 28, No. 3 (2007) 129 - 134 (in Japanese).
[Publication in 2006][Head]
Y. X. Wang, M. Arai, T. Sasaki and C. L. Wang, "First-principles study of the (001) surface of cubic BaZrO₃ and BaTiO₃", Appl. Phys. Lett. 88, 091909(2006).
K. Nishidate, T. Sato, Y. Matsukura, M. Baba, M. Hasegawa, and T. Sasaki, "Density-functional electronic structure calculations for native defects and Cu impurities in CdS", Phys. Rev. B74, 035210(2006).
K. Kobayashi, M. Arai and K. Yamamoto, "First-principles study of C₆B₂ and related compounds", in proceedings of IWSDRM2005 (Science and Technology of Advanced Materials [STAM], Vol. 7, Supplement 1 (2006) 71-77).
K. Kobayashi, M. Arai and K. Yamamoto, "First-Principles Study of C₆M₂ (M = B, Al, Mg, Li), C₇B and Related Compounds", Mater. Trans., Vol. 47, No. 11 (2006) 2629 - 2637.
I. V. Solovyev, "Lattice Distortion and Magnetism of 3d-t_2g Perovskite Oxides", Phys. Rev. B74, 054412(2006).
I. V. Solovyev, "First-principles Wannier function and effective lattice fermion models for narrow-band compounds", Phys. Rev. B73, 155117 (2006).
Yuan Xu Wang, Masao Arai, Taizo Sasaki, and Chun Lei Wan, "First-principles study of the (001) surface of cubic CaTiO₃", Phys. Rev. B73, 035411 (2006).
K. Sugawara, T. Sato, S. Souma, T. Takahashi, M. Arai and T. Sasaki, "Fermi Surface and Anisotropic Spin-Orbit Coupling of Sb(111) Studied by Angle-Resolved Photoemission Spectroscopy", Phys. Rev. Lett., Vol. 96, No. 4, 046411 (2006).
I. V. Solovyev, "Orbital Polarization in Itinerant Magnets", Phys. Rev. Lett., Vol. 95, No. 26, 267205 (2005).
[Publication in 2005][Head]
K. Kobayashi, M. Arai and K. Takemura, "First-Principles Study of Hg under High Pressure", Trans. MRS-J, Vol. 30, 893-896 (2005)[15-th MRS-J Symposium].
F. Chang-Zeng, S. Li-Ling, W. Yuan-Xu, W. Zun-Jie, L. Ri-Ping, Z. Song-Yan and W. Wen-Kui, "First-Principles Study on the Elastic Properties of Platinum Nitride", CHIN. PHYS. LETT. Vol. 22, No. 10 (2005) 2637.
T. Kita and M. Arai, J. Phys. Soc. Jpn. 74, No. 10 (2005) 2813-2830.
M. Arai and T. Kita, "Non-Empirical Calculations of Temperature and Angle Dependences of Upper Critical Fields for MgB₂", Physica C, Vol. 426-431, Part 1. (2005) 179 - 183 [ISS2004].
K. Kobayashi, Y. Zenitani and J. Akimitsu, "First-Principles Study of C₆B₂", Physica C, Vol. 426-431, Part 1. (2005) 374 - 380 [ISS2004].
Masao Arai, Wang Yuan Xu, Shigemi Kohiki, Munenori Matsuo, Hirokazu Shimooka, Toetsu Shishido and Masaoki Oku, "Dielectric Property and Electronic Structure of LaNbO4", Japanese Journal of Applied Physics, Vol. 44, No. 9A, 2005, pp. 6596-6599.
S. Kohiki, Y. Murakawa, K. Hori, H. Shimooka, T. Yajiri, H. Deguchi, M. Oku, M. Arai, M. Mitome and Y. Bando, "Magnetic Behavior of Fe Doped In₂O₃", Jpn. J. Appl. Phys. 44 (2005) L979.
Y. Xu Wang, "First-principles study on the structure instability and electronic structure of cubic Ba_0.5Sr_0.5TiO₃", Solid State Communications 135, 290(2005)
Y. Xu Wang, C. L. Wang and W. L. Zhong, "First-Principles Study of the (001) Surface of Cubic SrHfO₃ and SrTiO₃", J. Phys. Chem. B, 109, 12909(2005)
K. Takemura, M. Arai, K. Kobayashi and T. Sasaki, "Bulk modulus of Os by experiments and first-principles calculations", in Proceedings (CD-ROM) of Joint 20-th AIRAPT - 43-th EHPRG, 2005.
Yuan Xu Wang, M. Arai, T. Sasaki, C. L. Wang and W. L. Zhong, "First-principles study on the (001) surface of cubic PbZrO₃ and PbTiO₃", Surface Science 585 (2005) 75.
K. Kobayashi, "Electronic and Lattice Properties of Layered Hexagonal Compounds Under Anisotropic Compression: A First-Principles Study", Mater. Trans., Vol. 46, No. 6 (2005) 1094.
M. Machida, T. Mitsuyama, K. Ikeue, S. Matsushima and M. Arai, "Photocatalytic Properties and Electronic Structure of Triple-Layered Perovskite Tantalates, MCa₂Ta₃O₁₀ (M = Cs, Na, H, and C₆H₁₃NH₃)", J. Phys. Chem. B, 109, 7801(2005).
Koichi Watanabe, Takafumi Kita, and Masao Arai, "Magnetic-field dependence of thermodynamic quantities in the vortex state of type-II superconductors", Phys. Rev. B 71, 144515 (2005).
Takashi Aizawa, Shigeru Suehara, Shunichi Hishita, Shigeki Otani, and Masao Arai, "Surface core-level shift and electronic structure on transition-metal diboride (0001) surfaces", Phys. Rev. B 71, 165405 (2005).
[Review in 2005]
R. Maezono, "Precise ab-initio Calculations of Nano Materials", The Bulletin of the Nano Science and Technology, Vol. 3, No. 2. (2005) 87 (in Japanese).
[Publication in 2004][Head]
S. Kohiki, K. Hori, A. Kawaguchi, Y. Murakawa, H. Shimooka, T. Tajiri1, H. Deguchi1, M. Mitome², Y. Bando², S. Fukushima², M. Arai², M. Oku³ and T. Shishido³, "Dilution Effects on Chemical and Magnetic Clusters of α-LiFeO₂", Japanese Journal of Applied Physics, Vol. 43, No. 12B, (2004) pp.L1620-L1622
T. Kita and M. Arai, "Ab Initio Calculations of H_c2 in Type-II Superconductors", Phys. Rev. B 70, 224522 (2004).
T. Sasaki, T. Furubayashi and T. Matsumoto, "Band Structure Analysis of the Insulating Phase of Sulphospinel Compound CuIr₂S₄ with the Density-Functional Theory", Trans. MRS-J, Vol. 29, No. 8, 3715-3718 (2004)[IUMRS-ICAM2003].
K. Kobayashi, M. Arai and T. Sasaki, "Lattice Anomalies of MBC (M = H, Li, Na) Under Anisotropic Compression", Trans. MRS-J, Vol. 29, No. 8, 3799-3802 (2004)[IUMRS-ICAM2003].
K. Kobayashi and M. Arai, "Lattice anomaly of MgB(h-BN) and related compounds under various compression conditions", Molecular Simulation, Vol. 30, No. 13 -15 (2004) 981 - 986 (ICMS-CSW2004).
M. Arai and T. Kita, "Ab initio calculations of H_c2 for Nb, NbSe₂, and MgB₂", J. Phys. Soc. Jpn. 73, No. 11 (2004) 2924.
S. Matsushima, K. Obata, H. Yamane, K. Yamada, H. Nakamura, M. Arai and K. Kobayashi, Electrochemistry 72, No. 10 (2004) 694.
K. Hongo, R. Maezono, Y. Kawazoe, H. Yasuhara, M. D. Towler and R. J. Needs, "Interpretation of Hund's multiplicity rule for the carbon atom", J. Chem. Phys., Vol. 121, No. 15, 7144(2004).
T. Sasaki, M. Arai, T. Furubayashi and T. Matsumoto, "Band-Structure Theory for the Insulating Phase of the Thio-Spinel Transition-Metal Compound, CuIr₂S₄", J. Phys. Soc. Jpn. 73, No. 7 (2004) 1875.
K. Kobayashi and M. Arai, "Lattice anomaly of MgB(h-BN) under anisotropic compression", Mater. Trans., Vol. 45, No. 5, 1465 - 1468(2004).
[Review in 2004]
R. Maezono, "First-Principles Quantum Monte Carlo Methods", Kotai Butsuri, Vol. 39, No. 11 (2004) 75 (in Japanese).
[Publication in 2003][Head]
Shigenori Matsushima, Kenji Obata, Hiroyuki Nakamura, Masao Arai and Kenkichiro Kobayashi, "First-principles energy band calculation for undoped and N-doped InTaO₄ with layered wolframite-type structure", Journal of Physics and Chemistry of Solids 64, 2417(2003).
K. Kobayashi, M. Arai and K. Yamamoto, "Electronic and lattice properties of MgB₂ and related phases under various compression conditions", J. Phys. Soc. Jpn. 72, No. 11 (2003) 2886.
R. Maezono, M. D. Towler, Y. Lee and R. J. Needs, "Quantum Monte Carlo study of sodium", Phys. Rev. B 68, 165103 (2003).
K. Kobayashi and M. Arai, "LiBC and related compounds under high pressure", Physica C 388 - 389 (2003) 201-202.
Sumio Ikegawa, Kohei Nakayama and Masao Arai, "Effects of Dy substitution for Ce on transport properties of (Pb₂Cu)Sr₂Dy_xCe_n-x-dCu₂O_2n+6: n=5, 6 epitaxial films", Physica C 384 (2003) 61-70.
M. Arai and S. Ikegawa, "Electronic Structures of (Pb₂Cu)Sr₂Eu_xCe_n-xCu₂O_2n+6(n = 2, 3): Effect of Fluorite Blocks between Adjacent CuO₂ Layers", J. Phys. Soc. Jpn. 72, No. 5 (2003) 1138.
R. Maezono and N. Nagaosa, "Jahn-Teller effect and Electron correlation in manganites", Phys. Rev. B 67, 064413 (2003).
Shigenori Matsushima, Hiroyuki Nakamura, Masao Arai, and Kenkichiro Kobayashi, "Electronic Structures of InTaO₄ with monoclinic structures", Chem. Lett. Vol. 32, No. 1, 64 (2003).
K. Kobayashi and M. Arai, "Lattice Anomaly of LiBC and Related Compounds under Anisotropic Compression", J. Phys. Soc. Jpn. 72, No. 2 (2003) 217.
[Review in 2003]
H. Aizawa, Y. Morikawa, S. Tsuneyuki, K. Fukutani and T. Ohno, "Vibrational spectra of NO molecules adsorbed on the Pt(111) surface -Analysis by first-principles calculations-", Hyoumenkagaku, Vol. 24, No. 5 (2003) 306 - 312 (in Japanese).
M. Machida, S. Matsushima and M. Arai, "Electronic Structure Calculation of Oxide Photocatalysis", Catalysis Society of Japan, Vol. 45, No. 4 (2003) 310 - 312 (in Japanese).
[Publication in 2002][Head]
K. Kobayashi and K. Yamamoto, "Electronic and Lattice Properties of MgB₂ under a, b-axis Compression", J. Phys. Soc. Jpn. 71, 397-400 (2002).
Masao Arai, Shigemi Kohiki, Hideki Yoshikawa, Sei Fukushima, Yoshio Waseda, Masaoki Oku, "Photoelectron energy-loss functions of SrTiO₃, BaTiO₃, and TiO₂: Theory and experiment", Phys. Rev. B 65, 085101 (2002).
Shigenori Matsushima, Hiroyuki Nakamura, Masao Arai, and Chao-Nan Xu, "First-Principles Energy Band Calculation for SrAl₂O₄ with Monoclinic Structure", Chemistry Letters, 700 (2002).
Sumio Ikegawa, Kohei Nakayama, Yuichi Motoi, and Masao Arai, "Control of interlayer spacing in (Pb₂Cu)Sr₂(Dy,Ce)nCu₂O_6+2n-z/(Pb₂Cu)Sr₂Dy_1-yCa_yCu₂O_8+d superconducting superlattices", Phys. Rev. B 66, 014536 (2002).
A. Shimizu, S. Takada, H. Shimooka, S. Takahashi, S. Kohiki, Masao Arai, and M. Oku, "Electronic Structure of SrBi₂Ta₂O₉ Powders", Chemistry of Materials 14, 3971 (2002).
Jie Tang, Lu-Chang Qin, Taizo Sasaki, Masako Yudasaka, Akiyuki Matsushita and Sumio Iijima, "Revealing properties of single-walled carbon nanotubes under high pressure", J. Phys. : Condens. Matter 14, 10575 (2002).
Taizo Sasaki, "Stability of rutile-type TiO₂ under high pressure", J. Phys.: Condens. Matter 14, 10557 (2002).
[Publication in 2001][Head]
K. Kobayashi, "First-Principles Study of the Electronic Properties of Transition Metal Nitride Surfaces", Surf. Sci. 493, 665-670 (2001).
K. Kobayashi and K. Yamamoto, "Electronic Structures of MgB₂ under Uniaxial and Hydrostatic Compression", J. Phys. Soc. Jpn. 70, 1861-1864 (2001).
K. Kobayashi, "A Database for Norm - Conserving Pseudopotential (NCPS2K): Application to rare gas atoms", Mater. Trans., Vol. 42, No. 11, 2153 - 2156(2001).
Masato Machida, Shunsuke Murakami, Tsuyoshi Kijima, Shigenori Matsushima, and Masao Arai, "Photocatalytic Property and Electronic Structure of LanthanideTantalates, LnTaO₄, (Ln = La, Ce, Pr, Nd, and, Sm)", J. Phys. Chem. B 105, 3289(2001).
Shigenori Matsushima, Takumi Tanizaki, Hiroyuki Nakamura, Moriyasu Nonaka, and Masao Arai, "First-principles Enegy Band Calculation for ZnSb₂O₆ with Trirutile-Type Structure", Chemistry Letters, 1010 (2001).
S. Higai, T. Ohno, and T. Sasaki, "A first-principles study on initial processes of a Ni adatom on the H-terminated Si(001)-(2x1) surface", Appl. Surf. Sci. 169, 16-19 (2001).
J. Tang, L-C. Qin, T. Sasaki,M. Yudasaka, S. IIjima, "Structure and property changes of single-walled carbon nanotubes under pressure", Synthetic Metals, 121, 1245-1246 (2001).
K. Kobayashi, "First-principles study of the TiX (X =B, C, O, N and F) surfaces", JK2000, 285-288 (2001).
Masao Arai and Sumio Ikegawa, "Electronic Structure Calculations of Layered Cuprates with Multiple Fluorite Blocks (Pb-32n2 Phase)", Trans. MRS-J, 26, 1001 (2001).
Sumio Ikegawa and Masa Arai, "Transport Properties of Layered Cuprate Films and Superconducting Superlattices with Fluorite-Type Block Layers", Trans. MRS-J, 26, 1037 (2001).

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