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 | 5294 | 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 | 1454 | 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 | 667 | 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 | 512 | 2001 |
Electrostatics-based finite-size corrections for first-principles point defect calculations Y Kumagai, F Oba Physical Review B 89 (19), 195205, 2014 | 445 | 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 | 414 | 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 | 411 | 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 | 362 | 2019 |
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 | 350 | 2006 |
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 | 339 | 2014 |
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 | 322 | 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 | 267 | 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 | 264 | 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 | 251 | 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 | 237 | 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 | 237 | 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 | 189 | 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 | 183 | 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 | 169 | 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 | 162 | 2016 |