東京工業大学大場研究室

Shin Kiyohara, Yoyo Hinuma, and Fumiyasu Oba,
"Band alignment of oxides by learnable structural-descriptor-aided neural network and transfer learning",

Teruya Nagafuji, Koshiro Osuna, Kota Hanzawa, Tomoya Gake, Soungmin Bae, Zhongxu Hu, Takayoshi Katase, Akira Takahashi, Hidenori Hiramatsu, and Fumiyasu Oba,
"Carrier generation and compensation mechanism in La₂SnO₂S₃",

Akira Takahashi, Kei Terayama, Yu Kumagai, Ryo Tamura, and Fumiyasu Oba,
"Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system",

Yasuhide Mochizuki, Ha-Jun Sung, Tomoya Gake, and Fumiyasu Oba,
"Chemical trends of surface reconstruction and band positions of nonmetallic perovskite oxides from first principles",

Takanori Ishii, Akira Takahashi, Teruya Nagafuji, and Fumiyasu Oba,
"Oxygen vacancies in α-(Al_xGa_1−x)₂O₃ alloys: a first-principles study",

Tianwei Wang and Fumiyasu Oba,
"Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors",

Fumiyasu Oba,
"Computational design and exploration of nitride and oxide semiconductors",
[The 77th CerSJ Awards for Academic Achievements in Ceramic Science and Technology: Review]

Takafumi Yamamoto, Shogo Kawaguchi, Taiki Kosuge, Akira Sugai, Naoki Tsunoda, Yu Kumagai, Kosuke Beppu, Takuya Ohmi, Teppei Nagase, Kotaro Higashi, Kazuo Kato, Kiyofumi Nitta, Tomoya Uruga, Seiji Yamazoe, Fumiyasu Oba, Tsunehiro Tanaka, Masaki Azuma, and Saburo Hosokawa,
"Emergence of dynamically-disordered phases during fast oxygen deintercalation reaction of layered perovskite",

Ryo Ishikawa, Naoya Shibata, Fumiyasu Oba, Takashi Taniguchi, and Yuichi Ikuhara,
"Single-atom microscopy in wide-bandgap nitrides",

T. Gake, Y. Kumagai, A. Takahashi, H. Hiramatsu, and F. Oba,
"Defect formation and carrier compensation in layered oxychalcogenide La₂CdO₂Se₂: An insight from first principles",

S. Kiyohara, D. Mora-Fonz, A. Shluger, Y. Kumagai, and F. Oba,
"Unique atomic and electronic structures of oxygen vacancies in amorphous SnO₂ from first principles and informatics",

A. Takahashi, Y. Kumagai, H. Aoki, R. Tamura, and F. Oba,
"Adaptive sampling methods via machine learning for materials screening",

N. Tsunoda, Y. Kumagai, and F. Oba,
"Recommendation of interstitial hydrogen positions in metal oxides",

K. Morita, Y. Kumagai, F. Oba, and A. Walsh,
"Switchable electric dipole from polaron localization in dielectric crystals",

K. Matsuzaki, N. Tsunoda, Y. Kumagai, Y. Tang, K. Nomura, F. Oba, and H. Hosono,
"Hole-doping to a Cu(I)-based semiconductor with an isovalent cation: Utilizing a complex defect as a shallow acceptor",

A. Nakano, H. Shirakuni, T. Nagai, Y. Mochizuki, F. Oba, H. Yokota, S. Kawaguchi, I. Terasaki, and H. Taniguchi,
"Phase variation of ferroelectric Li₂Sr_1−xCa_x(Nb_1−xTa_x)₂O₇ by selective reinforcement in the (Nb,Ta)-O covalent bonds",

Y. Wang, S. Bruyère, Y. Kumagai, N. Tsunoda, F. Oba, J. Ghanbaja, H. Sun, B. Daib, and J. F. Pierson,
"Tuning the optical band gap and electrical properties of NiO thin films by nitrogen doping: a joint experimental and theoretical study",

Y. Kumagai, N. Tsunoda, A. Takahashi, and F. Oba,
"Insights into oxygen vacancies from high-throughput first-principles calculations",

R. Kikuchi, T. Nakamura, T. Kurabuchi, Y. Kaneko, Y. Kumagai, and F. Oba,
"Theoretical prediction and thin-film growth of the defect-tolerant nitride semiconductor YZn₃N₃",

T. Gake, Y. Kumagai, A. Takahashi, and F. Oba,
"Point defects in p-type transparent conductive CuMO₂ (M = Al, Ga, In) from first principles",

R. Kikuchi, K. Ueno, T. Nakamura, T. Kurabuchi, Y. Kaneko, Y. Kumagai, and F. Oba,
"SrZn₂N₂ as a solar absorber: Theoretical defect chemistry and synthesis by metal alloy nitridation",

Y. Mochizuki, T. Nagai, H. Shirakuni, A. Nakano, F. Oba, I. Terasaki, and H. Taniguchi,
"Coexisting mechanisms for the ferroelectric phase transition in Li₂SrNb₂O₇",

A. Takahashi, Y. Kumagai, J. Miyamoto, Y. Mochizuki, and F. Oba,
"Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations",

T. Murata, H. Akamatsu, D. Hirai, F. Oba, and S. Hirose,

"Antiferroelectricity and robust dielectric response owing to competing polar and antipolar instabilities in tetragonal tungsten bronze K₂RNb₅O₁₅ (R: rare-earth)",

Y. Mochizuki, H. J. Sung, A. Takahashi, Y. Kumagai, and F. Oba,
"Theoretical exploration of mixed-anion antiperovskite semiconductors M₃XN (M = Mg, Ca, Sr, Ba; X = P, As, Sb, Bi)",

H. J. Sung, Y. Mochizuki, and F. Oba,
"Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O₃ perovskites",

C. A. Niedermeier, Y. Kumagai, K. Ide, T. Katase, F. Oba, H. Hosono, and T. Kamiya,
"Phonon scattering limited mobility in the representative cubic perovskite semiconductors SrGeO₃, BaSnO₃, and SrTiO₃",

T. Gake, Y. Kumagai, C. Freysoldt, and F. Oba,
"Finite-size corrections for defect-involving vertical transitions in supercell calculations",

T. Nagai, Y. Mochizuki, H. Shirakuni, A. Nakano, F. Oba, I. Terasaki, and H. Taniguchi,
"Phase transition from weak ferroelectricity to incipient ferroelectricity in Li₂Sr(Nb_1-xTa_x)₂O₇",

Y. Kuroiwa, Y. Matsushita, and F. Oba,
"Unraveling crystal symmetry and strain effects on electronic band structures of SiC polytypes",

Y. Ding, Y. Kumagai, F. Oba, and L. A. Burton,
"Data-mining element charges in inorganic materials",

N. Tsunoda, Y. Kumagai, and F. Oba,
"Stabilization of small polarons in BaTiO₃ by local distortions",

T. Gake, Y. Kumagai, and F. Oba,
"First-principles study of self-trapped holes and acceptor impurities in Ga₂O₃ polymorphs",

N. Tsunoda, Y. Kumagai, M. Araki, and F. Oba,

"One-dimensionally extended oxygen vacancy states in perovskite oxides",

Y. Kuroiwa, Y. Matsushita, K. Harada, and F. Oba,
"Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN",

Y. Hinuma, T. Gake, and F. Oba,
"Band alignment at surfaces and heterointerfaces of Al₂O₃, Ga₂O₃, In₂O₃, and related group-III oxide polymorphs: A first-principles study",

T. Kobayashi, K. Harada, Y. Kumagai, F. Oba, and Y. Matsushita,
"Native point defects and carbon clusters in 4H-SiC: A hybrid functional study",

T. Kobayashi, T. Gake, Y. Kumagai, F. Oba, and Y. Matsushita,
"Energetics and electronic structure of native point defects in α-Ga₂O₃",

Y. Wang, T. Ohsawa, Y. Kumagai, K. Harada, F. Oba, and N. Ohashi,
"Achieving non-degenerate Zn₃N₂ thin films by near room temperature sputtering deposition",

E. Hayashi, Y. Yamaguchi, K. Kamata, N. Tsunoda, Y. Kumagai, F. Oba, and M. Hara,
"Effect of MnO₂ crystal structure on aerobic oxidation of 5-hydroxymethylfurfural to 2,5-furandicarboxylic acid",

K. Shimizu, R. Kawabe, H. Hojo, H. Shimizu, H. Yamamoto, M. Katsumata, K. Shigematsu, K. Mibu, Y. Kumagai, F. Oba, and M. Azuma,
"Direct observation of magnetization reversal by electric field at room temperature in Co-substituted bismuth ferrite thin film",

K. Shimokawa, T. Atsumi, M. Harada, R. E. Ward, M. Nakayama, Y. Kumagai, F. Oba, N. L. Okamoto, K. Kanamura, and T. Ichitsubo,
"Zinc-based spinel cathode materials for magnesium rechargeable batteries: Toward the reversible spinel-rocksalt transition",

R. Liu, D. D. Khalyavin, N. Tsunoda, Y. Kumagai, F. Oba, Y. Katsuya, M. Tanaka, K. Yamaura, and A. A. Belik,
"Spin-glass magnetic properties of A-site columnar-ordered quadruple perovskites Y₂MnGa(Mn_4–xGa_x)O₁₂ with 0 ≤ x ≤ 3",

N. Tsunoda, Y. Kumagai, A. Takahashi, and F. Oba,
"Electrically benign defect behavior in zinc tin nitride revealed from first principles",

Y. Kumagai, N. Tsunoda, and F. Oba,
"Point defects and p-type doping in ScN from first principles",

Y. Mochizuki, H. Akamatsu, Y. Kumagai, and F. Oba,
"Strain-engineered Peierls instability in layered perovskite La₃Ni₂O₇ from first principles",

Y. Hinuma, Y. Kumagai, I. Tanaka, and F. Oba,
"Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study",

Y. Mochizuki, Y. Kumagai, H. Akamatsu, and F. Oba,
"Polar metallic behavior of strained antiperovskites ACNi₃ (A = Mg, Zn, and Cd) from first principles",

F. Oba and Y. Kumagai,
"Design and exploration of semiconductors from first principles: A review of recent advances",

K. Matsuzaki, K. Harada, Y. Kumagai, S. Koshiya, K. Kimoto, S. Ueda, M. Sasase, A. Maeda, T. Susaki, M. Kitano, F. Oba, and H. Hosono,
"High‐mobility p‐type and n‐type copper nitride semiconductors by direct nitriding synthesis and in silico doping design",

H. Li, N. L. Okamoto, T. Hatakeyama, Y. Kumagai, F. Oba, and T. Ichitsubo,
"Fast diffusion of multivalent ions facilitated by concerted interactions in dual‐ion battery systems",

K. Kamata, K. Sugahara, Y. Kato, S. Muratsugu, Y. Kumagai, F. Oba, and M. Hara,
"Heterogeneously catalyzed aerobic oxidation of sulfides with a BaRuO₃ nanoperovskite",

Y. Kumagai, K. Harada, H. Akamatsu, K. Matsuzaki, and F. Oba,
"Carrier-induced band-gap variation and point defects in Zn₃N₂ from first principles",

Y. Kumagai, K. T. Butler, A. Walsh, and F. Oba,
"Theory of ionization potentials of nonmetallic solids",

Y. Hinuma, Y. Kumagai, I. Tanaka, and F. Oba,
"Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation",

Y. Hinuma, H. Hayashi, Y. Kumagai, I. Tanaka, and F. Oba,
"Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides",

L. Ding, P. Manuel, D. D. Khalyavin, F. Orlandi, Y. Kumagai, F. Oba, W. Yi, and A. A. Belik,
"Unusual magnetic structure of the high-pressure synthesized perovskites ACrO₃ (A = Sc, In, Tl)",

H. Hayashi, S. Katayama, T. Komura, Y. Hinuma, T. Yokoyama, K. Mibu, F. Oba, and I. Tanaka,
"Discovery of a novel Sn(II)-based oxide β-SnMoO₄ for daylight-driven photocatalysis",

Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, and I. Tanaka,
"Band structure diagram paths based on crystallography",

J. M. Skelton, L. A. Burton, F. Oba, and A. Walsh,
"Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor",

J. M. Skelton, L. A. Burton, F. Oba, and A. Walsh,
"Chemical and lattice stability of the tin sulfides",

L. A. Burton, Y. Kumagai, A. Walsh, and F. Oba,
"DFT investigation into the underperformance of sulfide materials in photovoltaic applications",

J. M. Skelton, L. A. Burton, A. J. Jackson, F. Oba, S. C. Parkera, and A. Walsh,
"Lattice dynamics of the tin sulphides SnS₂, SnS and Sn₂S₃: vibrational spectra and thermal transport",

K. Fujita, T. Kawamoto, I. Yamada, O. Hernandez, H. Akamatsu, Y. Kumagai, F. Oba, P. Manuel, R. Fujikawa, S. Yoshida, M. Fukuda, and K. Tanaka,
"Perovskite-type InCoO₃ with low-spin Co³⁺: Effect of In–O covalency on structural stabilization in comparison with rare-earth series",

A. A. Belik, Y. Matsushita, Y. Kumagai, Y. Katsuya, M. Tanaka, S. Y. Stefanovich, B. I. Lazoryak, F. Oba, and K. Yamaura,
"Complex structural behavior of BiMn₇O₁₂ quadruple perovskite",

Y. Hinuma, T. Hatakeyama, Y. Kumagai, L. A. Burton, H. Sato, Y. Muraba, S. Iimura, H. Hiramatsu, I. Tanaka, H. Hosono, and F. Oba,
"Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis",

Y. Kumagai, L. A. Burton, A. Walsh, and F. Oba,
"Electronic structure and defect physics of tin sulfides: SnS, Sn₂S₃, and SnS₂",

A. A. Belik, W. Yi, Y. Kumagai, Y. Katsuya, M. Tanaka, and F. Oba,
"LiNbO₃-type oxide (Tl_1-xSc_x)ScO₃: High-pressure synthesis, crystal structure, and electronic properties",

S. Toyoda, K. Fukuda, K. Horiba, M. Oshima, K. Kumagai, Y. Kumagai, F. Oba, Y. Uchimoto, and E. Matsubara,
"Ligancy-driven controlling of covalency and metallicity in a ruthenium two-dimensional system",

S. Katayama, H. Hayashi, Y. Kumagai, F. Oba, and I. Tanaka,
"Electronic structure and defect chemistry of tin(II) complex oxide SnNb₂O₆",

K. T. Butler, Y. Kumagai, F. Oba, and A. Walsh,
"Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites",

Y. Hinuma, Y. Kumagai, F. Oba, and I. Tanaka,
"Categorization of surface polarity from a crystallographic approach",

S. Okamoto, T. Ichitsubo, T. Kawaguchi, Y. Kumagai, F. Oba, S. Yagi, K.Shimokawa, N. Goto, T. Doi, and E. Matsubara,
"Intercalation and push-out process with spinel-to-rocksalt transition on Mg insertion into spinel oxides in magnesium batteries",

T. Ichitsubo, S. Okamoto, T. Kawaguchi, Y. Kumagai, F. Oba, S. Yagi, N. Goto, T. Doi, and E. Matsubara,
"Toward "rocking-chair type" Mg–Li dual-salt batteries",

S. Katayama, Y. Ogawa, H. Hayashi, F. Oba, and I. Tanaka,
"Epitaxial growth of tin (II) niobate with a pyrochlore structure",

A. Grüneis, G. Kresse, Y. Hinuma, and F. Oba,
"Ionization potentials of solids: The importance of vertex corrections",

Y. Kumagai and F. Oba,
"Electrostatics-based finite-size corrections for first-principles point defect calculations",

Y. Kumagai, M. Choi, Y. Nose, and F. Oba,
"First-principles study of point defects in chalcopyrite ZnSnP₂",

Y. Hinuma, A. Grüneis, G. Kresse, and F. Oba,
"Band alignment of semiconductors from density-functional theory and many-body perturbation theory",

R. Ishikawa, A. R. Lupini, F. Oba, S. D. Findlay, N. Shibata, T. Taniguchi, K. Watanabe, H. Hayashi, T. Sakai, I. Tanaka, Y. Ikuhara, and S. J. Pennycook,
"Atomic structure of luminescent centers in high-efficiency Ce-doped w-AlN single crystal",

M. Choi, F. Oba, Y. Kumagai, and I. Tanaka,
"Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO₃",

H. Akamatsu, Y. Kumagai, F. Oba, K. Fujita, K. Tanaka, and I. Tanaka,
"Strong spin-lattice coupling through oxygen octahedral rotation in divalent europium perovskites",

R. Ishikawa, N. Shibata, F. Oba, T. Taniguchi, S. D. Findlay, I. Tanaka, and Y. Ikuhara,
"Functional complex point-defect structure in a huge-size-mismatch system",

Y. Hinuma, F. Oba, and I. Tanaka,
"Valence band offsets at zinc-blende heterointerfaces with misfit dislocations: A first-principles study",

Y. Hinuma, F. Oba, Y. Kumagai, and I. Tanaka,
"Band offsets of CuInSe₂/CdS and CuInSe₂/ZnS (110) interfaces: A hybrid density functional theory study",

T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka,
"Theoretical photovoltaic conversion efficiencies of ZnSnP₂, CdSnP₂, and Zn_1-xCd_xSnP₂ alloys",

Y. Hinuma, F. Oba, Y. Nose, and I. Tanaka,
"First-principles study of valence band offsets at ZnSnP₂/CdS, ZnSnP₂/ZnS, and related chalcopyrite/zincblende heterointerfaces",

H. Murata, T. Taniguchi, S. Hishita, T. Yamamoto, F. Oba, and I. Tanaka,
"Local environment of silicon in cubic boron nitride",

H. Hayashi, R. Huang, F. Oba, T. Hirayama, and I. Tanaka,
"Site preference of cation vacancies in Mn-doped Ga₂O₃ with defective spinel structure",

Y. Hinuma, F. Oba, Y. Kumagai, and I. Tanaka,
"Ionization potentials of (112) and (11-2) facet surfaces of CuInSe₂ and CuGaSe₂",

Y. Kumagai, Y. Soda, F. Oba, A. Seko, and I. Tanaka,
"First-principles calculations of the phase diagrams and band gaps in CuInSe₂-CuGaSe₂ and CuInSe₂-CuAlSe₂ pseudobinary systems",

Y. Kumagai, A. Seko, F. Oba, and I. Tanaka,
"Ground-state search in multicomponent magnetic systems",

H. Akamatsu, K. Fujita, H. Hayashi, T. Kawamoto, Y. Kumagai, Y. Zong, K. Iwata, F. Oba, I. Tanaka, and K. Tanaka,
"Crystal and electronic structure and magnetic properties of divalent europium perovskite oxides EuMO₃ (M = Ti, Zr, and Hf): Experimental and first-principles approaches",

J. M. Polfus, K. Toyoura, F. Oba, I. Tanaka, and R. Haugsrud,
"Defect chemistry of a BaZrO₃ Σ3 (111) grain boundary by first principles calculations and space-charge theory",

F. Oba, M. Choi, A. Togo, and I. Tanaka,
"Point defects in ZnO: An approach from first principles",

M. Choi, F. Oba, and I. Tanaka,
"Electronic and structural properties of the oxygen vacancy in BaTiO₃",

M. Choi, F. Oba, and I. Tanaka,
"Hybrid density functional study of oxygen vacancies in KTaO₃ and NaTaO₃",

H. Akamatsu, Y. Kumagai, F. Oba, K. Fujita, H. Murakami, K. Tanaka, and I. Tanaka,
"Antiferromagnetic superexchange via 3d states of titanium in EuTiO₃ as seen from hybrid Hartree-Fock density functional calculations",

H. Hayashi, R. Huang, F. Oba, T. Hirayama, and I. Tanaka,
"Epitaxial growth of Mn-doped γ-Ga₂O₃ on spinel substrate",

H. Hayashi, R. Huang, F. Oba, T. Hirayama, and I. Tanaka,
"Atomistic structure and energetics of interface between Mn-doped γ-Ga₂O₃ and MgAl₂O₄",

S. Katayama, H. Hayashi, F. Oba, and I. Tanaka,
"Epitaxial growth and characterization of rocksalt ZnO thin films with low-level NiO alloying",

F. Oba, A. Togo, I. Tanaka, K. Watanabe, and T. Taniguchi,
"Doping of hexagonal boron nitride via intercalation: A theoretical prediction",

A. Seko, F. Oba, and I. Tanaka,
"Classification of spinel structures based on first-principles cluster expansion analysis",

F. Oba, M. Choi, A. Togo, A. Seko, and I. Tanaka,
"Native defects in oxide semiconductors: A density functional approach",

I. Tanaka, A. Seko, A. Togo, Y. Koyama, and F. Oba,
"Phase relationships and structures of inorganic crystals by combination of cluster expansion method and first principles calculations",

T. Waki, S. Terazawa, Y. Tabata, F. Oba, C. Michioka, K. Yoshimura, S. Ikeda, H. Kobayashi, K. Ohoyama, and H. Nakamura,
"Non-Fermi-liquid behavior on an iron-based itinerant electron magnet Fe₃Mo₃N",

I. Tanaka, A. Togo, A. Seko, F. Oba, Y. Koyama, and A. Kuwabara,
"Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations",

M. Choi, F. Oba, and I. Tanaka,
"Role of Ti antisite-like defects in SrTiO₃",

Y. Kumagai, F. Oba, I. Yamada, M. Azuma, and I. Tanaka,
"First-principles study of defect-induced potentials in Ca₂CuO₂Cl₂",

I. Kishida, F. Oba, Y. Koyama, A. Kuwabara, and I. Tanaka,
"Variable anisotropy of ionic conduction in lithium nitride: Effect of duplex-charge transfer",

M. Choi, K. Matsunaga, F. Oba, and I. Tanaka,
"²⁷Al NMR chemical shifts in oxide crystals: A first-principles study",

F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse,
"Defect energetics in ZnO: A hybrid Hartree-Fock density functional study",

A. Togo, F. Oba, and I. Tanaka,
"Transition pathway of CO₂ crystals under high pressures",

A. Seko, A. Togo, F. Oba, and I. Tanaka,
"Structure and stability of homologous series of tin oxides",

M. Choi, F. Oba, and I. Tanaka,
"First-principles study of native defects and lanthanum impurities in NaTaO₃",

Y. Kumagai, H. Ikeno, F. Oba, K. Matsunaga, and I. Tanaka,
"Effects of crystal structure on Co-L_2,3 x-ray absorption near-edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides",

K. Yuge, A. Seko, Y. Koyama, F. Oba, and I. Tanaka,
"First-principles-based phase diagram of the cubic BNC ternary system",

A. Togo, F. Oba, and I. Tanaka,
"First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures",

K. Toyoura, Y. Koyama, A. Kuwabara, F. Oba, and I. Tanaka,
"First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound",

I. Tanaka and F. Oba,
"First principles calculations for modern ceramic science and engineering",

S. Yoshioka, F. Oba, R. Huang, I. Tanaka, T. Mizoguchi, and T. Yamamoto,
"Atomic structures of supersaturated ZnO-Al₂O₃ solid solutions",

S. Yoshioka, K. Toyoura, F. Oba, A. Kuwabara, K. Matsunaga, and I. Tanaka,
"First-principles investigation of R₂O₃(ZnO)₃ (R = Al, Ga, and In) in homologous series of compounds",

A. Kuwabara, Y. Saito, Y. Koyama, F. Oba, K. Matsunaga, and I. Tanaka,
"First principles calculation of CO and H₂ adsorption on strained Pt surface",

K. Yuge, A. Seko, A. Kuwabara, F. Oba, and I. Tanaka,
"Ordering and segregation of Cu₇₅Pt₂₅ (111) surface: A first-principles cluster expansion study",

S. Sonoda, I. Tanaka, F. Oba, H. Ikeno, H. Hayashi, T. Yamamoto, Y. Yuba, K. Yoshida, M. Aoki, M. Asari, Y. Akasaka, K. Kindo, and H. Hori,
"Awaking of ferromagnetism in GaMnN through control of Mn valence",

R. Huang, H. Hayashi, F. Oba, and I. Tanaka,
"Microstructure of Mn-doped γ-Ga₂O₃ epitaxial film on sapphire (0001) with room temperature ferromagnetism",

S. Yoshioka, H. Hayashi, A. Kuwabara, F. Oba, K. Matsunaga, and I. Tanaka,
"Structures and energetics of Ga₂O₃ polymorphs",

K. Toyoura, F. Oba, T. Ninomiya, A. Kuwabara, and I. Tanaka,
"First-principles study of defect equilibria in lithium zinc nitride",

A. Togo, F. Oba, I. Tanaka, and K. Tatsumi,
"First-principles calculations of native defects in tin monoxide",

A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka, and T. Yamamoto,
"First-principles study of cation disordering in MgAl₂O₄ spinel with cluster expansion and Monte Carlo simulation",

T. Tohei, A. Kuwabara, F. Oba, and I. Tanaka,
"Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations"

A. Seko, K. Yuge, F. Oba, A. Kuwabara, and I. Tanaka,
"Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study",

K. Yuge, A. Seko, A. Kuwabara, F. Oba, and I. Tanaka,
"First-principles study of bulk ordering and surface segregation in PtRh binary alloys",

H. Hayashi, R. Huang, H. Ikeno, F. Oba, S. Yoshioka, I. Tanaka, and S. Sonoda,
"Room temperature ferromagnetism in Mn-doped γ-Ga₂O₃ with spinel structure",

G. M. Michal, F. Ernst, H. Kahn, Y. Cao, F. Oba, N. Agarwal, and A. H. Heuer,
"Carbon supersaturation due to paraequilibrium carburization: Stainless steels with greatly improved mechanical properties",

I. Kishida, Y. Koyama, A. Kuwabara, T. Yamamoto, F. Oba, and I. Tanaka,
"First principles calculations of migration energy of lithium ions in halides and chalcogenides",

S. Sonoda, I. Tanaka, H. Ikeno, T. Yamamoto, F. Oba, T. Araki, Y. Yamamoto, K. Suga, Y. Nanishi, Y. Akasaka, K. Kindo, and H. Hori,
"Coexistence of Mn²⁺ and Mn³⁺ in ferromagnetic GaMnN",

F. Ernst, G. M. Michal, F. Oba, L. Liu, J. Blush, and A. H. Heuer,
"Gas-phase surface alloying under “kinetic control”: A novel approach to improving the surface properties of titanium alloys",

F. Oba, F. Ernst, Y. Yu, R. Liu, H. M. Kothari, and J. A. Switzer,
"Epitaxial growth of cuprous oxide electrodeposited onto semiconductor and metal substrates",

M. Kunisu, F. Oba, H. Ikeno, I. Tanaka, and T. Yamamoto,
"Local environment of Mn dopant in ZnO by near-edge x-ray absorption fine structure analysis",

R. Liu, E. A. Kulp, F. Oba, E. W. Bohannan, F. Ernst, and J. A. Switzer,
"Epitaxial electrodeposition of high-aspect-ratio Cu₂O (110) nanostructures on InP(111)",

T. Tohei, A. Kuwabara, T. Yamamoto, F. Oba, and I. Tanaka,
"General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations",

A. Seko, F. Oba, A. Kuwabara, and I. Tanaka,
"Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system: A first-principles lattice dynamics study",

Y. Sato, T. Mizoguchi, F. Oba, Y. Ikuhara, and T. Yamamoto,
"Arrangement of multiple structural units in a [0001] Σ49 tilt grain boundary in ZnO",

F. Oba, Y. Sato, T. Yamamoto, H. Ohta, H. Hosono, and Y. Ikuhara,
"Effect of boundary plane on the atomic structure of [0001] Σ7 tilt grain boundaries in ZnO",

Y. Sato, T. Mizoguchi, F. Oba, M. Yodogawa, T. Yamamoto, and Y. Ikuhara,
"Atomic and electronic structure of [0001]/(-1-230) Σ7 symmetric tilt grain boundary in undoped ZnO bicrystal with linear current-voltage characteristic",

N. Shibata, F. Oba, T. Yamamoto, and Y. Ikuhara,
"Systematic study of grain boundary atomistic structures and related properties in cubic zirconia bicrystals",

F. Oba, H. Ohta, Y. Sato, H. Hosono, T. Yamamoto, and Y. Ikuhara,
"Atomic structure of [0001]-tilt grain boundaries in ZnO: A high-resolution TEM study of fiber-textured thin films",

F. Oba, Y. Sugawara, K. Hasegawa, T. Izumi, Y. Shiohara, T. Hirayama, T. Yamamoto, and Y. Ikuhara,
"Effectiveness of BaZrO₃ buffer layer in SmBa₂Cu₃O_y epitaxial growth on MgO substrate: A first-principles study",

Y. Sato, F. Oba, M. Yodogawa, T. Yamamoto, and Y. Ikuhara,
"Grain boundary dependency of nonlinear current-voltage characteristics in Pr and Co doped ZnO bicrystals",

Y. Sato, T. Mizoguchi, F. Oba, M. Yodogawa, T. Yamamoto, and Y. Ikuhara,
"Identification of native defects around grain boundary in Pr-doped ZnO bicrystal using electron energy loss spectroscopy and first-principles calculations",

N. Shibata, F. Oba, T. Yamamoto, and Y. Ikuhara,
"Structure, energy and solute segregation behaviour of [110] symmetric tilt grain boundaries in yttria-stabilized cubic zirconia",

J. S. Matsuda, F. Oba, T. Murata, T. Yamamoto, Y. Ikuhara, M. Mizuno, K. Nomura, T. Izumi, and Y. Shiohara,
"Interfacial structures of Y123 and Nd123 films formed on MgO(001) substrates by liquid phase epitaxy",

F. Oba, Y. Sato, T. Yamamoto, Y. Ikuhara, and T. Sakuma,
"Current-voltage characteristics of cobalt-doped inversion boundaries in zinc oxide bicrystals",

N. Shibata, F. Oba, T. Yamamoto, T. Sakuma, and Y. Ikuhara,
"Grain boundary faceting at Σ=3, [110]/{112} grain boundary in cubic zirconia bicrystal",

R. Liu, F. Oba, E. W. Bohannan, F. Ernst, and J. A. Switzer,
"Shape control in epitaxial electrodeposition: Cu₂O nanocubes on InP (001)",

R. Liu, E. W. Bohannan, J. A. Switzer, F. Oba, and F. Ernst,
"Epitaxial electrodeposition of Cu₂O films onto InP (001)",

K. Hasegawa, J. Shibata, T. Izumi, Y. Shiohara, Y. Sugawara, T. Hirayama, F. Oba, and Y. Ikuhara,
"Improvement of superconducting properties of SmBa₂Cu₃O_y films on MgO substrate by using BaZrO₃ buffer layer",

Y. Sato, F. Oba, M. Yodogawa, T. Yamamoto, and Y. Ikuhara,
"Al-doped ZnO ceramics fabricated by mechanical alloying and high-pressure sintering technique",

H. Moriwake, I. Tanaka, F. Oba, Y. Koyama, and H. Adachi,
"First principles calculations of the formation energy of Cr/Al vacancies in spinel-type MgCr₂O₄ and MgAl₂O₄",

Y. Sato, T. Tanaka, F. Oba, T. Yamamoto, Y. Ikuhara, and T. Sakuma,
"Non-linear current-voltage characteristics related to native defects in SrTiO₃ and ZnO bicrystals",

長谷川勝哉, 和泉輝郎, 塩原融, 菅原義弘, 平山司, 大場史康, 幾原雄一,
「BaZrO₃バッファー層によるMgO基板上SmBa₂Cu₃O_y膜の面内配向性向上機構」,

F. Oba, K. Tatsumi, I. Tanaka, and H. Adachi,
"Effective doping in cubic Si₃N₄ and Ge₃N₄: A first-principles study",

N. Shibata, F. Oba, T. Yamamoto, Y. Ikuhara, and T. Sakuma,
"Atomic structure and solute segregation of a Σ=3, [110]/{111} grain boundary in an yttria stabilized cubic zirconia bicrystal",

Y. Sato, F. Oba, T. Yamamoto, Y. Ikuhara, and T. Sakuma,
"Current-voltage characteristics across [0001] twist boundaries in zinc oxide bicrystals",

I. Tanaka, K. Tatsumi, M. Nakano, H. Adachi, and F. Oba,
"First-principles calculations of anion-vacancies in oxides and nitrides",

K. Tatsumi, I. Tanaka, H. Adachi, F. Oba, and T. Sekine,
"Theoretical prediction of post-spinel phases of Si₃N₄",

H. Moriwake, I. Tanaka, F. Oba, Y. Koyama, and H. Adachi,
"Formation energy of Cr/Al-vacancies in spinel MgCr₂O₄ and MgAl₂O₄ by first principles calculations",

I. Tanaka, F. Oba, T. Sekine, E. Ito, A. Kubo, K. Tatsumi, H. Adachi, and T. Yamamoto,
"Hardness of cubic silicon nitride",

F. Oba, T. Yamamoto, Y. Ikuhara, I. Tanaka, and H. Adachi,
"First-principles calculations of Co impurities and native defects in ZnO",

T. Yamamoto, F. Oba, Y. Ikuhara, and T. Sakuma,
"Current-voltage characteristics across small-angle symmetric tilt boundaries in Nb-doped SrTiO₃ bicrystals",

I. Tanaka, F. Oba, K. Tatsumi, M. Kunisu, M. Nakano, and H. Adach,
"Theoretical formation energy of oxygen-vacancies in oxides",

F. Oba, K. Tatsumi, H. Adachi, and I. Tanaka,
"n– and p-type dopants for cubic silicon nitride",

F. Oba, S. R. Nishitani, H. Adachi, I. Tanaka, M. Kohyama, and S. Tanaka,
"Ab initio study of symmetric tilt boundaries in ZnO",

F. Oba, S. R. Nishitani, S. Isotani, H. Adachi, and I. Tanaka,
"Energetics of native defects in ZnO",

T. Mizoguchi, M. Yoshiya, J. Li, F. Oba, I. Tanaka, and H. Adachi,
"Electron-energy-loss near edge structures of six-fold-coordinated Zn in MgO",

F. Oba, H. Adachi, and I. Tanaka,
"Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO",

F. Oba, I. Tanaka, S. R. Nishitani, H. Adachi, B. Slater, and D. H. Gay,
"Geometry and electronic structure of [0001] / (-1-230) Σ=7 symmetric tilt boundary in ZnO",

T. Mizoguchi, I. Tanaka, M. Yoshiya, F. Oba, K. Ogasawara, and H. Adachi,
"Core-hole effects on theoretical electron-energy-loss near-edge structure and near-edge x-ray adsorption fine structure of MgO",

H. Moriwake, I. Tanaka, F. Oba, and H. Adachi,
"Electronic structure and chemical bonding of MgCr_2-xO₄",

F. Oba, I. Tanaka, and H. Adachi,
"Effect of oxidation on chemical bonding around 3d transition-metal impurities in ZnO",

K. Matsunaga, F. Oba, I. Tanaka, and H. Adachi,
"Valence band structure of ZnO (10-10) surface by cluster calculation",

T. Mizoguchi, I. Tanaka, M. Yoshiya, F. Oba, and H. Adachi,
"Theoretical calculation of oxygen K electron-energy-loss near-edge structure of Si-doped MgO",

H. Kanda, M. Yoshiya, F. Oba, K. Ogasawara, I. Tanaka, and H. Adachi,
"Cluster calculation of oxygen K-edge electron-energy-loss near-edge structure of NiO",