QMAS | Quantum MAterials Simulator Official Site

(2012)

First-principles calculations of spontaneous polarization for TTF-QBrCl₃,
S. Ishibashi, S. Horiuchi, R. Kumai and K. Terakura,
Phys. Stat. Sol. (c), in press.
Tuning the magnetic dimensionality by charge ordering in the molecular TMTTF salts,
K. Yoshimi, H. Seo, S. Ishibashi and S.E. Brown,
Phys. Rev. Lett., in press.
Spin frustration, charge ordering, and enhanced antiferromagnetism in TMTTF₂SbF₆,
K. Yoshimi, H. Seo, S. Ishibashi and S.E. Brown,
Physica B, in press.
Defect characterization in Mg-doped GaN studied using a monoenergetic positron beam,
A. Uedono, S. Ishibashi, K. Tenjinbayashi, and T. Tsutsui, K. Nakahara, D. Takamizu and S. F. Chichibu,
J. Appl. Phys. 111, 014508 (2012).
Native cation vacancies in Si-doped AlGaN studied by monoenergetic positron beams,
A. Uedono, K. Tenjinbayashi, T. Tsutsui, Y. Shimahara, H. Miyake, K. Hiramatsu, N. Oshima and R. Suzuki and S. Ishibashi,
J. Appl. Phys. 111, 013512 (2012).
First-principles Electronic Structure of Superconductor Ca₄Al₂O₆Fe₂P₂: Comparison with LaFePO and Ca₄Al₂O₆Fe₂As₂,
T. Kosugi, T. Miyake and S. Ishibashi,
J. Phys. Soc. Jpn. 81, 014701 (2012).

(2011)

First-principles structural optimization and electronic structure of the superconductor picene for various potassium doping levels,
T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
Phys. Rev. B 84, 214506 (2011).
Ab initio electronic structure of solid coronene: Differences from and commonalities to picene,
T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
Phys. Rev. B 84, 020507(R) (2011).
Slab Thickness Dependence of Rashba Splitting on Au(111) surface: First-principles and Model Analyses,
T. Kosugi, T. Miyake and S. Ishibashi,
J. Phys. Soc. Jpn. 80, 074713 (2011).
Point defects in GaN and related group-III nitrides studied by means of positron annihilation,
A. Uedono, S. Ishibashi, S.F. Chichibu and K. Akimoto,
Gallium Nitride Materials and Devices VI, edited by Jen-Inn Chyi, Yasushi Nanishi, Hadis Morkoç, Joachim Piprek, Euijoon Yoon, Proc. of SPIE Vol. 7939, 79390I (2011).
Charge-transport in tin-iodide perovskite CH₃NH₃SnI₃: origin of high conductivity,
Y. Takahashi, R. Obara, Z.Z. Lin, Y. Takahashi, T. Naito, T. Inabe, S. Ishibashi and K. Terakura,
Dalton Trans. 40, 5563 (2011).
Impact of Cu/III ratio on the near-surface defects in polycrystalline CuGaSe₂ thin films,
M. M. Islam, A. Uedono, S. Ishibashi, K. Tenjinbayashi, T. Sakurai, A. Yamada, S. Ishizuka, K. Matsubara, S. Niki and K. Akimoto,
Appl. Phys. Lett. 98, 112105 (2011).
Mechanism for Lower Resistivity of Niobium-Doped Anatase Titanium Dioxide Obtained in Oxygen-Reduced Atmosphere: Investigation by Generalized Gradient Approximation +U Method,
N. Orita,
Jpn. J. Appl. Phys. 50, 041102 (2011).
NaAlH₄ doped with Ti or Sc: Bulk and surface investigation from first principles,
H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
Phys. Rev. B 83, 045112 (2011).
Multi-Orbital Molecular Compound (TTM-TTP)l₃: Effective Model and Fragment Decomposition,
M. Tsuchiizu, Y. Omori, Y. Suzumura, M.-L. Bonnet, V. Robert, S. Ishibashi and H. Seo,
J. Phys. Soc. Jpn. 80, 013703 (2011).

(2010)

Electronic Structure of Novel Superconductor Ca₄Al₂O₆Fe₂As₂,
T. Miyake, T. Kosugi, S. Ishibashi and K. Terakura,
J. Phys. Soc. Jpn. 79, 123713 (2010).
A systematic study of relationship between the Fe-As network and electronic structures of SrFe₂As₂,
S. Ishibashi and K. Terakura,
Physica C 470, S336 (2010).
First-Principles Study of Polarizability Distributions for LaAlO₃/SrTiO₃ Superlattices,
S. Ishibashi and K. Terakura,
J. Phys. Soc. Jpn. 79, 123713 (2010).
Jahn-Teller distortion and magnetic structure in LaMnO₃ : A first-principles theoretical study with full structure optimizations,
T. Hashimoto, S. Ishibashi and K. Terakura,
Phys. Rev. B 82, 045124 (2010).
First-principles calculations for magnetic phase diagram in electron-doped CaMnO₃ under compressive and tensile strains,
H. Tsukahara, S. Ishibashi and K. Terakura,
Phys. Rev. B 81, 214108 (2010).
First-principles study of hydrogen vacancies in sodium alanate with Ti substitution,
H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
J. Phys.: Condens. Matter 22, 205503 (2010).
Quantum state of hydrogen in LaNi₅,
T. Kaneko, A. Tezuka, H. Ogawa and T. Ikeshoji,
Phys. Rev. B 81, 184302 (2010).
Potential energy surface and hopping path for hydrogen in LaNi₅,
A. Tezuka, H. Wang, H. Ogawa and T. Ikeshoji,
Phys. Rev. B 81, 134304 (2010).
First-Principles study on Hydrogen atom hopping in NaAlH₄,
H. Wang, A. Tezuka, H. Ogawa and T. Ikeshoji,
Mater. Res. Soc. Symp. Proc. 1216E, W08-30 (2010).
Generalized Gradient Approximation +U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide,
N. Orita,
Jpn. J. Appl. Phys. 49, 055801 (2010).
Vacancy-Boron Complexes in Plasma Immersion Ion-Implanted Si Probed by a Monoenergetic Positron Beam,
A. Uedono, K. Tsutui, S. Ishibashi, H. Watanabe, S. Kubota, Y. Nakagawa, B. Mizuno, T. Hattori and H. Iwai,
Jpn. J. Appl. Phys. 49, 051301 (2010).
First-Principles Electronic-Structure Study for Organic Ferroelectric Tetrathiafulvalene-p-Bromanil (TTF-BA),
S. Ishibashi, K. Terakura and S. Horiuchi,
J. Phys. Soc. Jpn. 79, 043703 (2010).
Ab initio local stress and its application to Al (111) surfaces,
Y. Shiihara, M. Kohyama and S. Ishibashi,
Phys. Rev. B 81, 075441 (2010).
First-Principles Study of Spontaneous Polarization in Tetrathiafulvalene-p-Chloranil (TTF-CA),
Proceeding of the 8th International Symposium on Crystalline Organic Metals,
Superconductors and Ferromagnets; Yamada Conference LXIV - ISCOM 2009,
S. Ishibashi and K. Terakura,
Physica B 405, Supplement 1, S338 (2010).
First-principles electronic-structure study for TTF-TCNQ under hydrostatic pressure,
S. Ishibashi and K. Terakura,
J. Phys. Soc. Jpn. 79, 015001 (2010).

(2009)

First-Principles Electronic Structure of Solid Picene,
T. Kosugi, T. Miyake, S. Ishibashi, R. Arita and H. Aoki,
J. Phys. Soc. Jpn. 78, 113704 (2009).
First-principles study of the rectifying properties of Pt/TiO₂ interface,
T. Tamura, S. Ishibashi, K. Terakura and H. Weng,
Phys. Rev. B 80, 195302 (2009).
Structures and Physical Properties of Highly Conducting Single-Component Molecular Conductors Containing Se Atoms, [M(tmstfdt)₂] (M = Ni, Au; tmstfdt = trimethylenediselenadithiafulvalenedithiolate),
E. Fujiwara, B. Zhou, A. Kobaashi, H. Kobayashi, Y. Fujishiro, E. Nishibori, M. Sakata, S. Ishibashi and K. Terakura,
Eur. J. Inorg. Chem. 2009, 1585 (2009).
Point defects in group-III nitride semiconductors studied by positron annihilation,
A. Uedono, S. Ishibashi, T. Ohdaira and R. Suzuki,
J. Crystal Growth. 311, 3075 (2009).
Vacancy-type defects in Mg-doped InN probed by means of positron annihilation,
A. Uedono, H. Nakamori, K. Narita, J. Suzuki, X. Wang, S. -B. Che, Y. Ishitani, A. Yoshikawa and S. Ishibashi,
J. Appl. Phys. 105, 054507 (2009).
Vacancy-oxygen complexes and their optical properties in AlN epitaxial films studied by positron annihilation,
A. Uedono, S. Ishibashi, S. Keller, C. Moe, P. Cantu, T. M. Katona, D. S. Kamber, Y. Wu, E. Letts, S. A. Newman, S. Nakamura, J. S. Speck, U. K. Mishra, S. P. DenBaars, T. Onuma and S. F. Chichibu,
J. Appl. Phys. 105, 054501 (2009).
First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu,
R. -Z. Wang, M. Kohyama, S. Tanaka, T. Tamura and S. Ishibashi,
Mater. Trans. 50, 11 (2009).
First principles analysis on hydrogen hopping in LaNi₅,
A. Tezuka, H. Wang, H. Ogawa and T. Ikeshoji,
Int. J. Nanosci. 8, 49 (2009).

(2008)

A possible ground state and its electronic structure of LaFeAsO,
S. Ishibashi and K. Terakura,
Proc. Int. Symp. Fe-Pnictide Superconductors, J. Phys. Soc. Jpn. 77, (2008) Suppl. C, pp. 91.
First-principles analysis of optical adsorption edge in pure and fluorine-doped SiO₂ glass,
T. Tamura, S. Ishibashi, S. Tanaka, M. Kohyama, and M. -H. Lee,
Comp. Mat. Sci. 44, 61 (2008).
Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO₃/SrTiO₃ Thin Films Based on Ab initio Calculations,
S. Ishibashi and K. Terakura,
J. Phys. Soc. Jon. 77, 104706 (2008).
Vacancy-type defects in Er-doped GaN studied by a monoenergetic positron beam,
A. Uedono, C. Shaogiang, S. Jongwon, K. Ito, H. Nakamori, N. Honda, S.Tomita, K. Akimoto, H. Kubo and S. Ishibashi,
J. Appl. Phys. 103, 104505 (2008).
A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors,
S. Ishibashi, K. Terakura and H. Hosono,
J. Phys. Soc. Jpn. 77, 053709 (2008).
First-principles analysis of the optical properties of structural disorder in SiO₂ glass,
T. Tamura, S. Ishibashi, S. Tanaka, M. Kohyama, and M. -H. Lee,
Phys. Rev. B 77, 085207 (2008).
Electronic structures of single component molecular metals based on ab initio calculation,
S. Ishibashi, K. Terakura and A. Kobayashi,
J. Phys. Soc. Jpn. 77, 024702 (2008).
First-principles calculations of Pd/Au(100) interfaces with adsorbates,
S. Tanaka, N. Taguchi, T. Akita, F. Hori and M. Kohyama,
Solid State Phenom. 139, 47 (2008).
First-principles calculations of the atomic and electronic structures in Au-Pd slab interfaces,
N. Taguchi, S. Tanaka, T. Akita, M. Kohyama and F. Hori,
Solid State Phenom. 139, 29 (2008).

(2007)
Annealing properties of vacancy-type defects in ion-implanted GaN studied by monoenergetic positron beams,
A. Uedono, K. Ito, H.nakamori. K. Mori, Y. Nakano, T. Kachi, S. Ishibashi, T. Ohdaira and
R. Suzuki,
J. Appl. Phys. 102, 084505 (2007).
Vacancy-fluorine complexes and their impact on the properties of metal-oxide transistors with high-k gate dielectrics studied using monoenergetic positron beams,
A. Uedono, S. Inumiya, T. Matsuki, T. Aoyama, Y. Nara, S. Ishibashi, T. Ohdaira, R. Suzuki, S. Miyazaki and K. Yamada,
J. Appl. Phys. 102, 054511 (2007).
Ab initio calculations of electric-field-induced stress profiles for diamond/c-BN(110) superlattices,
S. Ishibashi, T. Tamura, S. Tanaka, M. Kohyama, and K. Terakura,
Phys. Rev. B 76, 153310 (2007).
Static dielectric response and Born effective charge of BN nanotubes from ab initio finite electric field calculations,
G. Y. Guo, S. Ishibashi, T. Tamura and K. Terakura,
Phys. Rev. B 75, 245403 (2007).
Schottky-barrier heights of metal/alpha-SiC{0001} interfaces by first-principles calculations,
S. Tanaka, T. Tamura, K. Okazaki, S. Ishibashi and M. Kohyama,
phys. stat. soli. (c) 4, 2972 (2007).

(2006)
Vacancy-impurity complexes in polycrystalline Si used as gate electrodes of HfSiON-based metal-oxide-semiconductors probed using monoenergetic positron beams,
A. Uedono, K. Ikeuchi, T. Otsuka, K. Yamabe, K. Eguchi, M. Takayanagi, S. Ishibashi, T. Ohdaira, M. Muramatsu and R. Suzuki,
J. Appl. Phys. 100, 034509 (2006).
First-principles calculations of Schottky barrier heights of monolayer metal/6H-SiC{0001} interfaces,
S. Tanaka, T. Tamura, K. Okazaki, S. Ishibashi and M. Kohyama,
Mater. Trans. 47, 2690 (2006).
Ab initio electronic-structure calculations for alpha-(BEDT-TTF)₂l₃,
S. Ishibashi, T. Tamura, M. Kohyama and K. Terakura,
J. Phys. Soc. Jpn. 75, 015005 (2006).