Publication list (2001 - 2021) [Up][Top][Top(J)]

(Start 1/9, 2003)(Update 4/1, 2022)

[2022][2021][2020][2019][2018][2017][2016][2015][2014][2013][2012][2011][2010][2009][2008][2007][2006][2005][2004][2003][2002][2001]

[Publication in 2022][Head]
Takuro Tokunaga, Masao Arai, Kazuaki Kobayashi, Wataru Hayami, Shigeru Suehara, Takuma Shiga, Keunhan Park, Mathieu Francoeur, "First-principles calculations of phonon transport across a vacuum gap", Phys. Rev. B 105, 045410 (2022).
[Review in 2022]
[in printing]
[Submitting]
[Publication in 2021][Head]
Ken Takazawa and Jun-ichi Inoue, "Resonance splitting in microring resonators constructed from organic nanofiber active waveguides", Jpn. J. Appl. Phys. 60[6] (2021) 062004.
[Review in 2021]
[in printing]
[Submitting]
[Publication in 2020][Head]
Seiya Suzuki, Takuya Iwasaki, K. Kanishka H. De Silva, Shigeru Suehara, Kenji Watanabe, Takashi Taniguchi, Satoshi Moriyama, Masamichi Yoshimura, Takashi Aizawa, Tomonobu Nakayama, "Direct growth of germanene at interfaces between van der Waals materials and Ag(111)", Adv. Funct. Mater. 2020, 2007038.
[Review in 2020]
[in printing]
[Submitting]
[Publication in 2019][Head]
Katsumi Nagaoka, Wataru Hayami, Shun-ichiro Ohmi, "Scanning tunneling spectroscopy study of 20 nm-thick nitrogen-doped lanthanum hexaboride thin film", Vacuum. 170 (2019) 108973.
Mohammad Khazaei, Junjie Wang, Mehdi Estili, Ahmad Ranjbar, Shigeru Suehara, Masao Arai, Keivan Esfarjani, Seiji Yunoki, "Novel MAB phases and insights into their exfoliation into 2D MBenes", Nanoscale 11[23] (2019) 11305-11314.
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, Kenji Hirose, Naohito Tsujii, and Takao Mori, "Seebeck coefficients in CuFeS₂ thin films by first-principles calculations", Jpn. J. Appl. Phys. 58[SI] (2019) SIIB01 (Special issue).
Jean-Baptiste Vaney, Sima Aminorroaya Yamini, Hirokazu Takaki, Kazuaki Kobayashi, Nobuhiko Kobayashi, Takao Mori, "Magnetism-mediated thermoelectric performance of the Cr-doped bismuth telluride tetradymite", Mater. Today Phys. 8 (2019) 100090.
Tomoya GAKE, Shigenori MATSUSHIMA, Masao ARAI, Kenji OBATA, "Electronic structures and optical properties of CuMgVO₄ and AgMgVO₄: a first-principles study", Journal of the Ceramic Society of Japan. 127 [1] (2019) 50-55.
Masaaki Isobe, Koji Kimoto, Masao Arai, and Eiji Takayama-Muromachi, "Superconductivity in BaIrSi₂: A 5d electron system with a noncentrosymmetric crystal structure", Phys. Rev. B 99 (2019) 054514.
M. Imai, M. Arai, T. Taniguchi, "Superconductivity in filled skutterudite La_xRh₄P₁₂ (0.5 < x =< 1): Experimental and computational studies", Acta Materialia, 166 (2019) 543-550.
T. Aizawa, S. Suehara, S. Otani, "Two-dimensional silicon boride on ZrB₂(0001)", Phys. Rev. Mat. 3 (2019) 014005.
Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Electronic Band Structure of TiN/MgO-4x4 and 5x5 Nanostructures", Jpn. J. Appl. Phys. 58[SB] (2019) SBBH06 (Special issue).
W. Hayami, T. Tanaka, "Influence of electric charge on the stability of graphite-like BC₂", J. Solid State Chemistry, 269 (2019) 113 - 117.
[Review in 2019]
[in printing]
[Submitting]
[Publication in 2018][Head]
Hiroyuki Ishii, Jun-ichi Inoue, Nobuhiko Kobayashi, and Kenji Hirose, "Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory", Phys. Rev. B 98 (2018) 235422.
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno, "First-principles modeling of defect-free abrupt SiC/SiO₂ interfaces on a- and m-face 4H-SiC", Applied Physics Express. 11[10] (2018) 101304.
Hiroshi Sakuma, Kenji Kawai, Ikuo Katayama, Shigeru Suehara, "What is the origin of macroscopic friction?", Science Advances, 4 [12], eaav2268 (2018).
So Takamoto, Takahiro Yamasaki, Jun Nara, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, Satoshi Izumi, "Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential", PHYSICAL REVIEW B. 97 (2018) 125411.
Mohammad Khazaei, Vei Wang, Cem Sevik, Ahmad Ranjbar, Masao Arai, Seiji Yunoki, "Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials", PHYSICAL REVIEW MATERIALS. 2 [7] (2018) 074002.
Jun Kikkawa, Teruyasu Mizoguchi, Masao Arai, Takuro Nagai, Koji Kimoto, "Identifying lithium Kedge anisotropy in LiCoO₂", PHYSICAL REVIEW B. 98 [7] (2018) 075103.
Kazunori Takada, Takahisa Ohno, Narumi Ohta, Tsuyoshi Ohnishi, Yoshinori Tanaka, "Positive and Negative Aspects of Interfaces in Solid-State Batteries", ACS ENERGY LETTERS. 3 [1] (2018) 98-103.
Hirofumi Tsukasaki, Yota Mori, Misae Otoyama, So Yubuchi, Takamasa Asano, Yoshinori Tanaka, Takahisa Ohno, Shigeo Mori, Akitoshi Hayashi, Masahiro Tatsumisago, "Crystallization behavior of the Li₂S-P₂S₅ glass electrolyte in the LiNi_1/3Mn_1/3Co_1/3O₂ positive electrode layer", SCIENTIFIC REPORTS. 8 (2018) 6214.
Raman Bekarevich, Kazutaka Mitsuishi, Tsuyoshi Ohnishi, Fumihiko Uesugi, Masaki Takeguchi, Yoshiyuki Inaguma, Takahisa Ohno, Kazunori Takada, "Two-dimensional Gaussian fitting for precise measurement of lattice constant deviation from a selected-area diffraction map", MICROSCOPY (JOURNAL OF ELECTRON MICROSCOPY). 67 [suppl_1] (2018) i142-i149.
Nobuo Tajima, Tomoaki Kaneko, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato and Takahisa Ohno, "First-principles study on C=C defects near SiC/SiO₂ interface: Defect passivation by double-bond saturation", Jpn. J. Appl. Phys. 57 (2018) 04FR09.
Jun-ichi Inoue, "Floquet Engineered Quadri-partite Lattice System as an Extension of the Topological Haldane Model", J. Phys. Soc. Jpn. 87, 034711 (2018).
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, Jun Nara, Tatsuo Schimizu, Koichi Kato, Takahisa Ohno, "Hybrid density functional analysis of distribution of carbon-related defect levels at 4H-SiC(0001)/SiO₂ interface", APPLIED PHYSICS EXPRESS. 11[1] (2018) 011302.
[Review in 2018]
[in printing]
[Submitting]
[Publication in 2017][Head]
Junjie Wang, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, "Semimetallic Two-Dimensional TiB₁₂: Improved Stability and Electronic Properties Tunable by Biaxial Strain", CHEMISTRY OF MATERIALS. 29 [14] (2017) 5922 - 5930.
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, Kenji Hirose, Naohito Tsujii, and Takao Mori, "Thermoelectric properties of a magnetic semiconductor CuFeS₂", Mater. Today Phys. 3 (2017) 85 - 92.
Yunye Liang, Mohammad Khazaei, Ahmad Ranjbar, Masao Arai, Seiji Yunoki, Yoshiyuki Kawazoe, Hongming Weng, Zhong Fang, "Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators", PHYSICAL REVIEW B. 96[19] (2017) 195414.
Hiroshi Sakuma, Yukio Tachi, Kenji Yotsuji, Shigeru Suehara, Tatsumi Arima, Naoki Fujii, Katsuyuki Kawamura, Akira Honda, "Stability of montmorillonite edge faces studied using first-principles calculations", CLAYS AND CLAY MINERALS. 65[4] (2017) 252.
Masamichi Nishino, Seiji Miyashita, Per Arne Rikvold, "Nontrivial phase diagram for an elastic interaction model of spin crossover materials with antiferromagnetic-like short-range interactions", PHYSICAL REVIEW B. 96[14] (2017) 144425.
Cristian Enachescu, Laurentiu Stoleriu, Masamichi Nishino, Seiji Miyashita, Alexandru Stancu, Maciej Lorenc, Roman Bertoni, Hervé Cailleau, Eric Collet, "Theoretical approach for elastically driven cooperative switching of spin-crossover compounds impacted by an ultrashort laser pulse", PHYSICAL REVIEW B. 95[22] (2017) 224107.
Laurentiu Stoleriu, Masamichi Nishino, Seiji Miyashita, Alexandru Stancu, Andreas Hauser, Cristian Enachescu, "Cluster evolution in molecular three-dimensional spin-crossover systems", PHYSICAL REVIEW B. 96[6] (2017) 064115.
Satoshi Hirosawa, Masamichi Nishino, Seiji Miyashita, "Perspectives for high-performance permanent magnets: Applications, coercivity, and new materials", Advances in Natural Sciences: Nanoscience and Nanotechnology 2017, 013002.
Wataru Hayami, Takaho Tanaka, "Structure of graphite-like BC₂ layer in Sc₂B_1.1C_3.2: An intermediate between BC and BC₃", J. Solid State Chem. 254 (2017) 144 - 149.
Tomoaki Kaneko, Nobuo Tajima, Takahiro Yamasaki, and Takahisa Ohno, "First-Principles Analysis on π-bonded Chain Structure on Several Polytypes of SiC Surfaces: Importance of Stacking Sequence on Energetics and Electronic Structures", J. Phys. Soc. Jpn. 86, 094708 (2017).
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Enhancement of thermoelectric properties in surface nanostructures", J. Electron. Mater. 46[10] (2017) 5593 - 5598.
Tomoya GAKE, Kakeru NINOMIYA, Kenji OBATA, Masao ARAI, Shigenori MATSUSHIMA, "First-Principles calculation of M₃Ta₆Si₄O₂₆ (M=Ba, Sr) using Tran-Blaha exchange potential", JOURNAL OF THE CERAMIC SOCIETY OF JAPAN. 125 [7] (2017) 574 - 578.
HASE Masashi, ASAI Shinichiro, SODA Minoru, MASUDA Takatsugu, KAWANA Daichi, YOKOO Tetsuya, ITOH Shinichi, KOHNO, Masanori, "Magnetic excitations in antiferromagnetic alternating spin-3/2 chain compounds RCrGeO₅", MLF annual report. 2 (2017) 30.
I. V. Solovyev, "Superexchange theory of electronic polarization driven by relativistic spin-orbit interaction at half filling", Phys. Rev. B 95 [21] (2017) 214406-1.
M. Nishino, Y. Toga, S. Miyashita, Hisazumi Akai, Akimasa Sakuma, S. Hirosawa, "Atomistic-model study of temperature-dependent domain walls in the neodymium permanent magnet Nd₂Fe₁₄B", Phys. Rev. B 95[9] (2017) 094429-1.
Shunsuke Tsuda, Naoki Kikugawa, Kaori Sugii, Shinya Uji, Shigenori Ueda, Masao Arai, Masamichi Nakajima, Akira Iyo, Hiroshi Eisaki, "Hybridization Effect in BaFe₂(As_1-xP_x)₂ Observed by Hard X-ray Photoemission Spectroscopy", Journal of the Physical Society of Japan, Vol. 86, 053702 (2017).
Taizo Sasaki, Kensuke Kondo, Yuichi Akahama, Satoshi Nakano and Takashi Taniguchi, "Raman spectroscopy of two-dimensional material under high pressure: Black phosphorus ultrathin film, phosphorene", Jpn. J. Appl. Phys. 56[5S3] (2017) 05FB06 (Special issue).
Kazuaki Kobayashi, Atta Ullah, and Takao Mori, "Electronic structures of Si- and Te-doped CoSb₃ compounds under high pressures", Jpn. J. Appl. Phys. 56[5S3] (2017) 05FB07 (Special issue).
Samara Keshavarz, Yaroslav Kvashnin, Debora Rodrigues, Manuel Pereiro, Igor Di Marco, Carmine Autieri, Lars Nordstrom, Igor Solovyev, Biplab Sanyal, Olle Eriksson, "Exchange interactions of CaMnO₃ in the bulk and at the surface", Phys. Rev. B 95 (2017) 115120.
Mohammad Khazaei, Ahmad Ranjbar, Masao Arai, Taizo Sasaki and Seiji Yunoki, "Electronic properties and applications of MXenes: a theoretical review", J. Mater. Chem. C, 2017, 5, 2488 - 2503.
Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Electronic band structure of TiN/MgO nanostructures", Jpn. J. Appl. Phys. 56[4S] (2017) 04CK06 (Special issue).
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, Kenji Hirose, Naohito Tsujii, and Takao Mori, "First-principles calculations of Seebeck coefficients in a magnetic semiconductor CuFeS₂", Appl. Phys. Lett. 110[7] (2017) 072107.
Jun-ichi Inoue, "Space-time Cooperative Symmetry in a Periodically Driven Tight Binding Model", J. Phys. Soc. Jpn. 86, 024713 (2017).
W. Hayami, "First-order polyamorphic phase transition in boron nitride", J. Non-Cryst. Solid. 456, 132-137 (2017).
Y. Obukuro, K. Ninomiya, M. Arai, Y. Okuyama, G. Sakai, S. Matsushima, "First-principles study on LaYbO₃ as the localized f electrons containing system with MBJ-LDA + U approach", Comput. Mater. Sci. 126 (2017) 7-11.
A. U. Khan, K. Kobayashi, D. Tang, Y. Yamauchi, K. Hasegawa, M. Mitome, Y. Xue, B. Jiang, K. Tsuchiya, D. Golberg, Y. Bando, and T. Mori, "Nano-micro-porous skutterudites with 100% enhancement in ZT for high performance thermoelectricity", Nano Energy, 31, 152 - 159 (2017).
[Review in 2017]
A. Tanaka, SuriKagaku (Saiensu-sha) 55[11] (2017) 26 (in Japanese).
[in printing]
[Submitting]
[Publication in 2016][Head]
Takumi Moriyama, Takahiro Yamasaki, Takahisa Ohno, Satoru Kishida, Kentaro Kinoshita, "Formation Mechanism of Conducting Path in Resistive Random Access Memory by First Principles Calculation Using Practical Model Based on Experimental Results", MRS ADVANCES. 1 [49] (2016) 3367.
M. Nishino, Seiji Miyashita, Bulletin of Topical Symposium of the Magnetics Society of Japan 1 (2016) 1-7 (in Japanese).
T. KANEKO, T. Ohno, "First-principles study of graphene under c-HfO₂(111) layers: Electronic structures and transport properties", Appl. Phys. Lett. 109[8] (2016) 083105-1.
T. KANEKO, T. Ohno, "First-principles study of electronic structures of graphene on Y₂O₃", Jpn. J. Appl. Phys. 55[6S1] (2016) 06GF07-1.
T. KANEKO, N. Tajima, T. Ohno, "First Principles Study on Bottom-up Fabrication Process of Atomically Precise Graphene Nanoribbons", Jpn. J. Appl. Phys. 55[6S1] (2016) 06GF05-1.
S. Takayoshi, P. Pujol, A. Tanaka, "Field theory of symmetry-protected valence bond solid states in (2+1) dimensions", Phys. Rev. B 94[23] (2016) 235159-1.
M. Nishino, Seiji Miyashita, "Anomalous finite-size effect due to quasidegenerate phases in triangular antiferromagnets with long-range interactions and mapping to the generalized six-state clock model", Phys. Rev. B 94[18] (2016) 184434-1.
D. I. Badrtdinov, O. S. Volkova, A. A. Tsirlin, I. V. Solovyev, A. N. Vasiliev, and V. V. Mazurenko, "Hybridization and spin-orbit coupling effects in the quasi-one-dimensional spin-12 magnet Ba₃Cu₃Sc₄O₁₂", Phys. Rev. B 94, 054435 (2016).
I. V. Solovyev, I. V. Kashin and V. V. Mazurenko, "Band filling dependence of the Curie temperature in CrO₂", Journal of Physics: Condensed Matter, Volume 28, Number 21, 216001 (2016).
I. V. Solovyev and T. V. Kolodiazhnyi, "Origin of magnetoelectric effect in Co₄Nb₂O₉ and Co₄Ta₂O₉ : The lessons learned from the comparison of first-principles-based theoretical models and experimental data", Phys. Rev. B 94, 094427 (2016).
C. Donnerer, Z. Feng, J. G. Vale, S. N. Andreev, I. V. Solovyev, E. C. Hunter, M. Hanfland, R. S. Perry, H. M. Rønnow, M. I. McMahon, V. V. Mazurenko, and D. F. McMorrow, "Pressure dependence of the structure and electronic properties of Sr₃Ir₂O₇", Phys. Rev. B 93, 174118 (2016).
N. Tajima, T. KANEKO, J. Nara, T. Ohno, "A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges", Surf. Sci. 653 (2016) 123-129.
Mohammad Khazaei, Ahmad Ranjbar, Masao Arai, Seiji Yunoki, "Topological insulators in ordered double transition metals M'₂M''C₂ (M'= Mo, W; M''= Ti, Zr, Hf) MXenes", Phys. Rev. B 94[12] (2016) 12152-1.
M. Sumita, Y. Tanaka, M. Ikeda, T. Ohno, "Charged and Discharged States of Cathode/Sulfide Electrolyte Interfaces in All-Solid-State Lithium Ion Batteries", J. Phys. Chem. C 120[25] (2016) 13332-13339.
A. Yoko, M. Akizuki, N. Umezawa, T. Ohno, and Y. Oshima, "Growth of Ba_1-xSr_xZrO₃ (0 =< x =< 1) nanoparticles in supercritical water", RSC ADVANCES 6[72] (2016) 67525-67533.
Y. Tanaka, M. Ikeda, M. Sumita, T. Ohno, K. Takada, "First-Principles Analysis on Role of Spinel (111) Phase Boundaries in Li_4+3xTi₅O₁₂ Li-ion Battery Anodes", Phys. Chem. Chem. Phys. 18[33] (2016) 23383-23388.
Sasmita Mohakud, Sergio Andraus, M. Nishino, Akimasa Sakuma, Seiji Miyashita, "Temperature dependence of the threshold magnetic field for nucleation and domain wall propagation in an inhomogeneous structure with grain boundary", Phys. Rev. B 94[5] (2016) 054430-1.
T. Yamasaki, N. Tajima, T. Kaneko, N. Nishikawa, J. Nara, T. Schimizu, K. Kato, T. Ohno, "4H-SiC Surface Structures and Oxidation Mechanism Revealed by Using First-Principles and Classical Molecular Dynamics Simulations", ICSCRM-2015 MATERIALS SCIENCE FORUM 858 (2016) 429-432.
M. Sumita, Y. Tanaka, M. Ikeda, T. Ohno, "Charged and Discharged States of Cathode/Sulfide Electrolyte Interfaces in All-Solid-State Lithium Ion Batteries", J. Phys. Chem. C 120[25] (2016) 13332-13339.
Hiroshi Watanabe, Koichiro Tanaka, Nicolas Brefuel, Herve Cailleau, Jean-Francois Letard, Sylvain Ravy, Pierre Fertey, M. Nishino, Seiji Miyashita, Eric Collet, "Ordering phenomena of high-spin/low-spin states in stepwise spin-crossover materials described by the ANNNI model", Phys. Rev. B 93[1] (2016) 014419-1.
Per Arne Rikvold, Gregory Brown, Seiji Miyashita, Conor Omand, M. Nishino, "Equilibrium metastability and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions", Phys. Rev. B 93[6] (2016) 064109-1.
Mohammad Khazaei, Ahmad Ranjbar, Mahdi Ghorbani-Asl, Masao Arai, Taizo Sasaki, Yunye Liang, Seiji Yunoki, "Nearly Free Electron States in MXenes", Phys. Rev. B 93 (2016) 205125.
M. Isobe, M. Arai, N. Shirakawa, "Superconductivity in noncentrosymmetric SrAuSi₃", Phys. Rev. B 93[5] (2016) 054519-1.
K. Takazawa, J. Inoue, K. Mitsuishi, "Optical Waveguiding Along a Sub-100-nm-Width Organic Nanofiber: A Significant Effect of Cooling on Waveguiding Properties", J. Phys. Chem. C 120[2] (2016) 1186-1192.
Y. Obukuro, K. Ninomiya, S. Matsushima, H. Nakamura, K. Obata, G. Sakai, M. Arai, K. Kobayashi, "Electronic structure of photoresponsive Ag₆M₂O₇ (M = Si Ge)", J. Ceram. Soc. Jpn. 124[1] (2016) 116-121.
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "First-principles calculations of thermoelectric properties of TiN/MgO superlattices - the route for enhancement of thermoelectric effects in artificial nanostructures", J. Appl. Phys. 119 (2016) 014302.
Y. Obukuro, S. Matsushima, K. Obata, T. Suzuki, M. Arai, E. Asata, Y. Okuyama, N. Matsunaga, G. Sakai, "Effects of La doping on structural optical electronic properties of Sr₂Bi₂O₅ photocatalyst", J. Alloy. Compd. 658 (2016) 139-146.
[Book in 2016]
K.-S. Kim, A. Tanaka, "Emergent Gauge Fields and Their Nonperturbative Effects in Correlated Electrons", The Multifaceted Skyrmion second edition (2016).
[Review in 2016]
Masanori Kohno, "Mott Transition and Electronic States of High-Temperature Superconductors - New Development from the Hubbard Model", Butsuri, Vol. 71, No. 8 (2016) 533 (in Japanese).
[Publication in 2015][Head]
V. V. Mazurenko, I. V. Solovyev, A. A. Tsirlin, "Covalency effects reflected in the magnetic form factor of low-dimensional cuprates", Phys. Rev. B 92[24] (2015) 245113-1.
I. V. Solovyev, "Magnetization-induced local electric dipoles and multiferroic properties of Ba₂CoGe₂O₇", Phys. Rev. B 91[22] (2015) 224423-1.
S. Kamimura, Y. Obukuro, S. Matsushima, H. Nakamura, M. Arai, C.-N. Xu, "First-principles energy band calculation of Ruddlesden-Popper compound Sr₃Sn₂O₇ using modified Becke-Johnson exchange potential", J. Solid State Chem. 232 (2015) 163-168.
M. Nishino, Seiji Miyashita, "Termination of the Berezinskii-Kosterlitz-Thouless phase with a new critical universality spin-crossover systems", Phys. Rev. B 92[18] (2015) 184404-1.
Cristian Enachescu, M. Nishino, Seiji Miyashita, Kamel Boukheddaden, Francois Varret, Per Arne Rikvold, "Shape effects on the cluster spreading process of spin-crossover compounds analyzed within an elastic model with Eden and Kawasaki dynamics", Phys. Rev. B 91[10] (2015) 104102-1.
I. V. Solovyev, V. V. Mazurenko, A. A. Katanin, "Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling", Phys. Rev. B 92 (2015) 235109.
Hongming Weng, Ahmad Ranjbar, Yunye Liang, Zhida Song, Mohammad Khazaei, Seiji Yunoki, Masao Arai, Yoshiyuki Kawazoe, Zhong Fang, Xi Dai, "Large-Gap Two-Dimensional Topological Insulator in Oxygen Functionalized MXene", Phys. Rev. B 92 (2015) 075436.
I. V. Solovyev, I. V. Kashin, V. V. Mazurenko, "Mechanisms and origins of half-metallic ferromagnetism in CrO₂", Phys. Rev. B 92 (2015) 144407.
Mohammad Khazaei, Masao Arai, Taizo Sasaki, Ahmad Ranjbar, Yunye Liang, Seiji Yunoki, "OH terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials", Physical Review B 92, 075411(2015).
Ki-Seok Kim, Akihiro Tanaka, "Emergent gauge fields and their nonperturbative effects in correlated electrons", Mod. Phys. Lett. B 29[16] (2015) 1540054-1.
T. Aizawa, S. Suehara, S. Otani, "Phonon dispersion of silicene on ZrB2(0001)", J. Phys.-Condes. Matter 27[30] (2015) 305002-1.
Masamichi Nishino and Seiji Miyashita, "Realization of the thermal equilibrium in inhomogeneous magnetic systems by the Landau-Lifshitz-Gilbert equation with stochastic noise, and its dynamical aspects", Phys. Rev. B 91 (2015) 134411.
H. Sakuma, S. Suehara, "Interlayer bonding energy of layered minerals: Implication for the relationship with friction coefficient", J. Geophys. Res 120[4] (2015) 2212-2219.
S. Takayoshi, K. Totsuka, A. Tanaka, "Symmetry-protected topological order in magnetization plateau states of quantum spin chains", Phys. Rev. B 91[15] (2015) 155136-1.
K. Kobayashi, H. Takaki, N. Kobayashi, and K. Hirose, "Electronic Band Structure of Various TiN/MgO Superlattices", JPS Conf. Proc. 5 (2015) 011013 (CSW2014).
Akihiro Tanaka, Shintaro Takayoshi, "A short guide to topological terms in the effective theories of condensed matter", Sci. Technol. Adv. Mater. 16, 014404 (2015).
Z. V. Pchelkina, I. V. Solovyev, "First-principles investigation of exchange interactions in quasi-one-dimensional antiferromagnet CaV₂O₄", J. Phys.-Condes. Matter 27[2] (2015) 026001-1.
W. Hayami: "Structural stability and electronic properties of beta-tetragonal boron: A first-principles study", J. Solid State Chem. 221 (2015) 378-383.
[Review in 2015]
Shigeru Suehara, "Rocks: an open source Linux OS for building a PC-cluster environment", Journal of Computer Chemistry, Japan Vol. 14(2015) No. 4, pp. A25-A32(in Japanese).
Seiji Miyashita, M. Nishino, Progress of Fundamentals and Developments of Novel Nd-Fe-based Permanent Magnets Free from Dy(CMC Publishing CO., LTD) (2015) 165-171.
[Publication in 2014][Head]
Y. Obukuro, Shigenori Matsushima, K. Obota, M. Arai, K. Kobayashi, "Improved calculation of band gap of Sr₂Bi₂O₅ crystal using modified Becke-Johnson exchange potential", J. Phys. Chem. Solids 75[3] (2014) 427-432.
J. Inoue, "Adiabatic photo-steering theory in topological insulators", Sci. Tech. Adv. Mat. 15[6] (2014) 064403-1.
Y. Obukuro, S. Matsushima, H. Nakamura, M. Arai, H. Yamada, C.-N. Xu, "Electronic structure of Eu²⁺-doped SrAl₂O₄ using modified Becke-Johnson exchange potential", Solid State Commun. 186 (2014) 46-49.
Y. Yuan, H. Feng, Youguo Shi, Y. Tsujimoto, A. A. Belik, Y. Matsushita, M. Arai, J. He, M. Tanaka, K. Yamaura, "High-pressure synthesis crystal structure and magnetic properties of KSbO₃-type 5d oxides K_0.84OsO₃ and Bi_2.93Os₃O₁₁", Sci. Tech. Adv. Mat. 15[6] (2014) 064901-1.
M. Khazaei, M. Arai, T. Sasaki, M. Estili, Y. Sakka, "Trends in electronic structures and structural properties of MAX phases: a first-principles study on M₂AlC (M = Sc Ti Cr Zr Nb Mo Hf or Ta) M₂AlN and hypothetical M₂AlB phases", J. Phys.-Condes. Matter 26[50] (2014) 505503-1.
M. Khazaei, M. Arai, T. Sasaki, M. Estili, Y. Sakka: "Two-dimensional molybdenum carbides: potential thermoelectric materials of the MXene family", Phys. Chem. Chem. Phys. 16[17] (2014) 7841-7849.
B. Ghosh, Y. Masuda, Y. Wakayama, Y. Imanaka, J. Inoue, K. Hashi, K. Deguchi, H. Yamada, Y. Sakka, S. Ohki, T. Shimizu, N. Shirahata: "Hybrid White Light Emitting Diode Based on Silicon Nanocrystals", Adv. Funct. Mater. 24[45] (2014) 7151-7160.
I. V. Solovyev: "Self-consistent linear response for the spin-orbit interaction related properties", Phys. Rev. B 90[2] (2014) 024417-1.
H. Wang, I. V. Solovyev, W. Wang, X. Wang, P. J. Ryan, D. J. Keavney, J.-W. Kim, T. Z. Ward, L. Zhu, J. Shen, X. M. Cheng, L. He, X. Xu, X. Wu: "Structural and electronic origin of the magnetic structures in hexagonal LuFeO₃", Phys. Rev. B 90[1] (2014) 014436-1.
I. V. Solovyev, S. A. Nikolaev: "Spin dependence of ferroelectric polarization in the double exchange model for manganites", Phys. Rev. B 90[18] (2014) 184425-1.
K. Takazawa, J. Inoue, K. Mitsuishi: "Miniaturized Photonic Circuit Components Constructed from Organic Dye Nanofiber Waveguides Organic Nanophotonics", Fundamentals and Applications Springer (2014) 119-139.
O. S. Volkova, V. V. Mazurenko, I. V. Solovyev, E. B. Deeva, I. V. Morozov, J.-Y. Lin, C. K. Wen, J. M. Chen, M. Abdel-Hafiez, A. N. Vasiliev: "Noncollinear ferrimagnetic ground state in Ni(NO₃)₂", Phys. Rev. B 90[13] (2014) 134407-1.
Takashi Aizawa, Shigeru Suehara, and Shigeki Otani, "Silicene on Zirconium Carbide (111)", J. Phys. Chem. C 118[40] (2014) 23049-23057.
Mohammad Khazaei, Masao Arai, Taizo Sasaki, Mehdi Estili and Yoshio Sakka, "The effect of the interlayer element on the exfoliation of layered Mo₂AC (A = Al, Si, P, Ga, Ge, As or In) MAX phases into two-dimensional Mo₂C nanosheets", Sci. Technol. Adv. Mater. 15 (2014) 014208.
H. Feng, M. Arai, Y. Matsushita, Y. Tsujimoto, Y. Yuan, C. Sathish, J. He, M. Tanaka, K. Yamaura, "High-pressure synthesis crystal structure and magnetic properties of double perovskite oxide Ba₂CuOsO₆", J. Solid State Chem. 217 (2014) 9-15.
K. Kobayashi, N. Kobayashi, and K. Hirose, "First-Principles Study of TiN/MgO Interfaces", e-J. Surf. Sci. Nanotech., 12 (2014) 230 - 237 (ACSIN-12 & ICSPM21).
S. A. Nikolaev, I. V. Solovyev, "Orbital magnetization of insulating perovskite transition-metal oxides with a net ferromagnetic moment in the ground state", Phys. Rev. B 89, 064428 (2014).
M. Isobe, H. Yoshida, K. Kimoto, M. Arai, E. Muromachi, "SrAuSi₃: A Noncentrosymmetric Superconductor", Chem. Mat. 26[6] (2014) 2155-2165.
K. Takazawa, J. Inoue, K. Mitsuishi, "Self-Assembled Coronene Nanofibers: Optical Waveguide Effect and Magnetic Alignment", NANOSCALE 6[8] (2014) 4174-4181.
H. Feng, M. Arai, Y. Matsushita, Y. Tsujimoto, Y. Guo, C. Sathish, X. Wang, Y. Yuan, M. Tanaka, K. Yamaura, "High-Temperature Ferrimagnetism Driven by Lattice Distortion in Double Perovskite Ca₂FeOsO₆", J. Am. Chem. Soc. 136 (2014) 3326-3329.
K. Hirose, K. Kobayashi, M. Shimono, H. Ishii and N. Kobayashi, "Electric and Thermal Transport Calculations through Interface and Applications to Thermoelectric Energy Conversion", e-J. Surf. Sci. Nanotech., 12 (2014) 115 - 118 (ACSIN-12 & ICSPM21).
I. V. Solovyev, Z. V. Pchelkina, V. V. Mazurenko, "Magnetism of sodium superoxide", CrystEngComm 16, 522 (2014).
[Book in 2014]
T. Sasaki and S. Suehara, a Japanese translation (Yoshioka Shoten, 2014) of an English textbook: D. S. Sholl and J. A. Steckel, "Density Functional Theory", John Wiley & Sons, Inc., 2009.
[Publication in 2013][Head]
M. Khazaei, M. Arai, T. Sasaki, Y. Kawazoe, "Polymerization of Tetracyanoethylene under Pressure", J. Phys. Chem. C 117[1] (2013) 712-720.
M. Nishino, Seiji Miyashita, "ÈEffect of the short-range interaction on critical phenomena in elastic interaction systems", Phys. Rev. B 88[1] (2013) 014108-1.
M. Nishino, Taro Nakada, Cristian Enachescu, Kamel Boukheddaden, Seiji Miyashita, "Crossover of the roughness exponent for interface growth in systems with long-range interactions due to lattice distortion", Phys. Rev. B 88[9] (2013) 094303-1.
Ahmed Slimani, Kamel Boukheddaden, Francois Varret, Hassane Oubouchou, M. Nishino, Seiji Miyashita, "Microscopic spin-distortion model for switchable molecular solids: Spatiotemporal study of the deformation field and local stress at the thermal spin transition", Phys. Rev. B 87[1] (2013) 014111-1.
Ahmed Slimani, Kamel Boukheddaden, Francois Varret, M. Nishino, Seiji Miyashita, "Properties of the low-spin high-spin interface during the relaxation of spin-crossover materials investigated through an electro-elastic model", J. Chem. Phys. 139 (2013) 194706-1.
Cristian Enachescu, M. Nishino, Seiji Miyashita, "Theoretical Descriptions of Spin-Transitions in Bulk Lattices", Spin-Crossover Materials: Properties and Applications (2013) 455-474.
S. Ishihara, P. Sahoo, K. Deguchi, S. Ohki, M. Tansho, T. Shimizu, J. Labuta, J. Hill, K. Ariga, K. Watanabe, Y. Yamauchi, S. Suehara, N. Iyi, "Dynamic Breathing of CO₂ by Hydrotalcite", J. Am. Chem. Soc. 135[48] (2013) 18040-18043.
H. Nakamura, T. Uehara, Y. Obukuro, K. Obata, S. Matsushima, M. Arai, "Preparation and characterisation of CaO-Bi₂O₃ complex oxide", ISFM-2011 INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 10[1/2] (2013) 100-107.
K. Obata, Y. Obukuro, S. Matsushima, H. Nakamura, M. Arai, K. Kobayashi, "Electronic structure of CaFe₂O₄ with antiferromagnetic spin ordering", J. Ceram. Soc. Jpn. 121[9] (2013) 766-769.
Y. Shi, Y. Guo, Yuichi Shirako, W. Yi, X. Wang, A. A. Belik, Y. Matsushita, H. Feng, Y. Tsujimoto, M. Arai, Wang N., Masaki Akaogi, K. Yamaura, "High-Pressure Synthesis of 5d Cubic Perovskite BaOsO₃ at 17 GPa: Ferromagnetic Evolution over 3d to 5d Series", J. Am. Chem. Soc. 135 (2013) 16507-16516.
Youguo Shi, Yanfeng Guo, Xia Wang, Andrew J. Princep, Dmitry Khalyavin, Pascal Manuel, Yuichi Michiue, Akira Sato, Kenji Tsuda, Shan Yu, Masao Arai, Yuichi Shirako, Masaki Akaogi, Nanlin Wang, Kazunari Yamaura and Andrew T. Boothroyd, "A ferroelectric-like structural transition in a metal", Nature Materials, 12, 1024 - 1027 (2013).
K. Kobayashi and S. Komatsu, "First-Principles Study of AlBN and Related Polytypes", Trans. MRS-J, Vol. 38[3], 485-492 (2013).
Irene Lo Vecchio, Andrea Perucchi, Paola Di Pietro, Odeta Limaj, Ulrich Schade, Ying Sun, Masao Arai, Kazunari Yamaura, Stefano Lupi, "Infrared evidence of a Slater metal-insulator transition in NaOsO₃", Scientific Reports 3, 2990(2013),
S. Kawakami, N. Takeda, S. Kohiki, F. Tsutsui, J. Harada, M. Arai, M. Mitome, K. Ohmura, K. Yubuta, T. Shishido, "Synthesis and magnetic properties of ferfusonite-structured La(NbVMn)O₄", EMERGING MATERIALS RESEARCH 2[4] (2013) 191-197.
J. Inoue, "Electromagnetic waves in a topological insulator thin film stack: helicon-like wave mode and photonic band structure", Opt. Express 21[18] (2013) 21317-21328.
T. Liao, T. Sasaki, Z. Sun, "The oxygen migration in the apatite-type lanthanum silicate with the cation substitution", Phys. Chem. Chem. Phys. 15[40] (2013) 17553-17559.
K. Takazawa, J. Inoue, K. Mitsuishi, "Optical Microring Resonators Constructed from Organic Dye Nanofibers and Their Application to Miniaturized Channel Drop/Add Filters", ACS Appl. Mater. Interfaces 5[13] (2013) 6182-6188.
W. Hayami, M. Ai, S. Otani, "Effect of Defects in the Formation of AlB₂-Type WB₂ and MoB₂", Inorg. Chem. 52 (2013) 7573-7577.
H. Nakamura, Y. Obukuro, K. Obata, S. Matsushima, M. Arai, K. Kobayashi, "First-principles study on electronic structure and optical properties of Ca₄Bi₆O₁₃ crystal", J. Phys. Chem. Solids 74[1] (2013) 25-29.
M. Khazaei, M. Arai, T. Sasaki, Chan-Yeup Chung, N. S. Venkataramanan, M. Estili, Y. Sakka, Y. Kawazoe, "Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides", Adv. Funct. Mater. 23[17] (2013) 2185-2192.
J. Inoue, "An optical test for identifying topological insulator thin films", Opt. Express 21[7] (2013) 8564-8569.
I. V. Solovyev, S. A. Nikolaev, "Double-exchange theory of ferroelectric polarization in orthorhombic manganites with twofold periodic magnetic texture", Phys. Rev. B87[14] (2013) 144424-1.
I. V. Solovyev, "Origin of Multiferroicity in MnWO₄", Phys. Rev. B87[14] (2013) 144403-1.
A. Vasiliev, O. Volkova, E. Zvereva, M. Isobe, Y. Ueda, S. Yoshii, H. Nojiri, V. Mazurenko, M. Valentyuk, V. Anisimov, I. V. Solovyev, R. Klingeler, B. Buechner, "Barium vanadium silicate BaVSi₂O₇: A t_2g counterpart of the Han purple compound", Phys. Rev. B87[13] (2013) 134412-1.
H. Jin, S. Hiroshi, H. Yoshikawa, H. Iwai, M. Arai, S. Tanuma, S. Tougaard, "Evaluation of robustness to surface conditions of the target factor analysis method for determining the dielectric function from REELS : Application to GaAs", Surf. Interface Anal. 45[6] (2013) 985-992.
K. Takazawa, J. Inoue, K. Mitsuishi, "Ultra-Compact Photonic Circuit Components Based on Propagation of Exciton Polaritons in Organic Dye Nanofibers", ECS Transactions 50[6] (2013) 123-128[PRiME 2012].
J. Inoue, "Possible condensation of Frenkel exciton polaritons in an organic nanofiber", Eur. Phys. J. B 86[2] (2013) 70.
Shigeru Suehara, Hirohisa Yamada, "Cesium stability in a typical mica structure in dry and wet environments from first principles", Geochimica et Cosmochimica Acta 109 (2013) 62-73.
K. Takazawa, J. Inoue, K. Mitsuishi, T. Kuroda, "Ultracompact Asymmetric Mach-Zehnder Interferometers with High Visibility Constructed from Exciton Polariton Waveguides of Organic Dye Nanofibers", Adv. Funct. Mater. 23 (2013) 839-845.
J. Wang, N. Zu, I. V. Solovyev, Z. Wu, "Ni₆Cr₅MoO₁₈: A compensated half metal predicted from first-principles", J. Appl. Phys. 113 (2013) 043718.
R. Mathieu, S. A. Ivanov, I. V. Solovyev, G. V. Bazuev, P. Anil Kumar, P. Lazor, P. Nordblad, "Mn₂FeSbO₆: A ferrimagnetic ilmenite and an antiferromagnetic perovskite", Phys. Rev. B87 (2013) 014408.
[Publication in 2012][Head]
Taro Nakada, Takashi Mori, Seiji Miyashita, M. Nishino, Synge Todo, William Nicolazzi, Per Arne Rikvold, "Critical temperature and correlation length of an elastic interaction model for spin-crossover materials", Phys. Rev. B85 (2012) 054408.
Cristian Enachescu, M. Nishino, Seiji Miyashita, Laurentiu Stoleriu, Alexandru Stancu, "Monte Carlo Metropolis study of cluster evolution in spin-crossover solids within the framework of a mechanoelastic model", Phys. Rev. B86 (2012) 054114.
K. Kobayashi and S. Komatsu, "First-Principles Study of Various BN, SiC, and AlN Polytypes", Trans. MRS-J, Vol. 37, 583-588 (2012)[IUMRS-ICEM2012].
X. Wang, Y. Guo, Y. Shi, A. A. Belik, Y. Tsujimoto, W. Yi, Y. Sun, Y. Shirako, M. Arai, M. Akaogi, Y. Matsushita and K. Yamaura, "High-Pressure Synthesis Crystal Structure and Electromagnetic Properties of CdRh₂O₄: an Analogous Oxide of the Postspinel Mineral MgAl₂O₄", Inorg. Chem. 51 (2012) 6868-6875.
Y. Sun, C. Wang, Q. Huang, Y. Guo, L. Chu, M. Arai and K. Yamaura, "Neutron Diffraction Study of Unusual Phase Separation in the Antiperovskite Nitride Mn₃ZnN", Inorg. Chem. 51 (2012) 7232-7236.
K. Imura, T. Takane, A. Tanaka, "Topological Insulator "nanotubes"", 26th International Conference on Low Temperature Physics, JOURNAL OF PHYSICS CONFERENCE SERIES 400[4] (2012) 042021-1.
I. V. Solovyev, M. V. Valentyuk, V. V. Mazurenko, "Magnetic structure and ferroelectric activity in orthorhombic YMnO₃: relative roles of magnetic symmetry breaking and atomic displacements", Phys. Rev. B86 (2012) 144406.
Yuki Obukuro, Kenji Obata, Shigenori Matsushima, Masao Arai and Kenkichiro Kobayashi, "Preoaration and Characterization of SrO-Bi₂O₃ Complex Oxide", Funct. Mater. Lett. 05, 1260015 (2012).
Z. V. Pchelkina, I. V. Solovyev, R. Arita, "Theoretical Analysis of Electronic and Magnetic Properties of NaV₂O₄: Crucial Role of the Orbital Degrees of Freedom", Phys. Rev. B86 (2012) 104409.
I. V. Solovyev, M. V. Valentyuk, V. V. Mazurenko, "Magnetic structure of hexagonal YMnO₃ and LuMnO₃ from a microscopic point of view", Phys. Rev. B86 (2012) 054407.
Jun-ichi Inoue, "Functional integral approach to a full Dicke model with nearest-neighbour interaction", J. Phys. A: Math. Theor. 45 (2012) 305003.
Shigeru Suehara, Hirohisa Yamada, and Taizo Sasaki, "Virtual-crystal approach to aluminum-avoidance materials: A first-principles density-functional calculation of micas", Phys. Rev. B85 (2012) 224203.
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.
[Publication in 2011][Head]
A. Tanaka, "Duality among competing orders in antiferromagnets and topological insulators: nonlinear sigma model approach", International Conference on Frustration in Condenesd Matters, Journal of Physics: Conference Series (JPCS) 320[1] (2011) 012020-1.
Masao Arai and Yasuhiro Hatsugai, "Numerical study of electronic structure under uniform magnetic field and quantized Hall conductance for multi-band tight-binding models", J. Phys.: Conf. Ser. 334, 012042(2011)
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", 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).
[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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