Fumiyasu Oba

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Isao TanakaKyoto UniversityVerified email at kyoto-u.ac.jp
Yu KumagaiProfessor, Institute for Materials Research, Tohoku UniversityVerified email at tohoku.ac.jp
Atsushi TogoNational Institute for Materials ScienceVerified email at nims.go.jp
Ikuhara YUniverfsity of TokyoVerified email at sigma.t.u-tokyo.ac.jp
Akihide KuwabaraJapan Fine Ceramics CenterVerified email at jfcc.or.jp
Atsuto SekoKyoto UniversityVerified email at cms.mtl.kyoto-u.ac.jp
Minseok ChoiInha UniversityVerified email at inha.ac.kr
Lee A. BurtonSenior Lecturer, Tel Aviv UniversityVerified email at tauex.tau.ac.il
Aron WalshDepartment of Materials, Imperial College LondonVerified email at imperial.ac.uk
Frank ErnstProfessor of Materials Science, Case Western Reserve UniversityVerified email at case.edu
Akira TAKAHASHITokyo Institute of TechnologyVerified email at m.titech.ac.jp
Naoya ShibataThe University of TokyoVerified email at sigma.t.u-tokyo.ac.jp
Teruyasu MizoguchiInstitute of Industrial Science, The University of TokyoVerified email at iis.u-tokyo.ac.jp
Hideo HosonoProfessor, MDX Research Center for Element strategy, Tokyo Institute of TechnologyVerified email at mces.titech.ac.jp
Hirofumi AkamatsuKyushu UniversityVerified email at cstf.kyushu-u.ac.jp
Georg KresseUniversity of Vienna, Faculty of Physics, Professor for Computational Quantum MechanicsVerified email at univie.ac.at
Yasuhide MochizukiTokyo Institute of TechnologyVerified email at m.titech.ac.jp
Jay A. SwitzerDonald L. Castleman Professor of Chemistry, Missouri University of Science and TechnologyVerified email at mst.edu
Tetsu IchitsuboProfessor, Tohoku University (東北大学教授)Verified email at imr.tohoku.ac.jp
Tomoyuki YamamotoProfessor, Waseda UniversityVerified email at waseda.jp

Fumiyasu Oba

Laboratory for Materials and Structures, Tokyo Institute of Technology

Verified email at msl.titech.ac.jp

Computational materials science first principles calculations semiconductors defects


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First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures A Togo, F Oba, I Tanaka Physical Review B—Condensed Matter and Materials Physics 78 (13), 134106, 2008	5397	2008
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study F Oba, A Togo, I Tanaka, J Paier, G Kresse Physical Review B—Condensed Matter and Materials Physics 77 (24), 245202, 2008	1464	2008
Band structure diagram paths based on crystallography Y Hinuma, G Pizzi, Y Kumagai, F Oba, I Tanaka Computational Materials Science 128, 140-184, 2017	706	2017
Energetics of native defects in ZnO F Oba, SR Nishitani, S Isotani, H Adachi, I Tanaka Journal of Applied Physics 90 (2), 824-828, 2001	515	2001
Electrostatics-based finite-size corrections for first-principles point defect calculations Y Kumagai, F Oba Physical Review B 89 (19), 195205, 2014	469	2014
Structures and energetics of Ga2O3 polymorphs S Yoshioka, H Hayashi, A Kuwabara, F Oba, K Matsunaga, I Tanaka Journal of Physics: Condensed Matter 19 (34), 346211, 2007	426	2007
Point defects in ZnO: an approach from first principles F Oba, M Choi, A Togo, I Tanaka Science and Technology of Advanced Materials 12 (3), 034302, 2011	418	2011
Effect of MnO₂ Crystal Structure on Aerobic Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid E Hayashi, Y Yamaguchi, K Kamata, N Tsunoda, Y Kumagai, F Oba, ... Journal of the American Chemical Society 141 (2), 890-900, 2019	388	2019
Band alignment of semiconductors from density-functional theory and many-body perturbation theory Y Hinuma, A Grüneis, G Kresse, F Oba Physical Review B 90 (15), 155405, 2014	355	2014
First-principles calculations of native defects in tin monoxide A Togo, F Oba, I Tanaka, K Tatsumi Physical Review B—Condensed Matter and Materials Physics 74 (19), 195128, 2006	352	2006
Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations T Tohei, A Kuwabara, F Oba, I Tanaka Physical Review B—Condensed Matter and Materials Physics 73 (6), 064304, 2006	325	2006
Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis Y Hinuma, T Hatakeyama, Y Kumagai, LA Burton, H Sato, Y Muraba, ... Nature communications 7 (1), 11962, 2016	276	2016
First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound K Toyoura, Y Koyama, A Kuwabara, F Oba, I Tanaka Physical Review B—Condensed Matter and Materials Physics 78 (21), 214303, 2008	269	2008
Lattice dynamics of the tin sulphides SnS 2, SnS and Sn 2 S 3: vibrational spectra and thermal transport JM Skelton, LA Burton, AJ Jackson, F Oba, SC Parker, A Walsh Physical Chemistry Chemical Physics 19 (19), 12452-12465, 2017	260	2017
Ionization potentials of solids: the importance of vertex corrections A Grüneis, G Kresse, Y Hinuma, F Oba Physical review letters 112 (9), 096401, 2014	245	2014
Carbon supersaturation due to paraequilibrium carburization: Stainless steels with greatly improved mechanical properties GM Michal, F Ernst, H Kahn, Y Cao, F Oba, N Agarwal, AH Heuer Acta materialia 54 (6), 1597-1606, 2006	239	2006
Intercalation and Push‐Out Process with Spinel‐to‐Rocksalt Transition on Mg Insertion into Spinel Oxides in Magnesium Batteries S Okamoto, T Ichitsubo, T Kawaguchi, Y Kumagai, F Oba, S Yagi, ... Advanced Science 2 (8), 1500072, 2015	196	2015
Structure and stability of a homologous series of tin oxides A Seko, A Togo, F Oba, I Tanaka Physical review letters 100 (4), 045702, 2008	186	2008
Design and exploration of semiconductors from first principles: A review of recent advances F Oba, Y Kumagai Applied Physics Express 11 (6), 060101, 2018	181	2018
Electronic Structure and Defect Physics of Tin Sulfides: SnS, , and Y Kumagai, LA Burton, A Walsh, F Oba Physical Review Applied 6 (1), 014009, 2016	166	2016

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