| Band structure diagram paths based on crystallography Y Hinuma, G Pizzi, Y Kumagai, F Oba, I Tanaka Computational Materials Science 128, 140-184, 2017 | 685 | 2017 |
| Anisotropic conductance at improper ferroelectric domain walls D Meier, J Seidel, A Cano, K Delaney, Y Kumagai, M Mostovoy, ... Nature Materials 11, 284-288, 2011 | 510 | 2011 |
| Electrostatics-based finite-size corrections for first-principles point defect calculations Y Kumagai, F Oba Physical Review B 89 (19), 195205, 2014 | 453 | 2014 |
| 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 | 373 | 2019 |
| 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 | 269 | 2016 |
| Scaling behavior and beyond equilibrium in the hexagonal manganites SM Griffin, M Lilienblum, KT Delaney, Y Kumagai, M Fiebig, NA Spaldin Physical Review X 2 (4), 041022, 2012 | 225 | 2012 |
| 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 | 193 | 2015 |
| Design and exploration of semiconductors from first principles: A review of recent advances F Oba, Y Kumagai Applied Physics Express 11 (6), 060101, 2018 | 173 | 2018 |
| Functional electronic inversion layers at ferroelectric domain walls JA Mundy, J Schaab, Y Kumagai, A Cano, M Stengel, IP Krug, DM Gottlob, ... Nature materials 16 (6), 622-627, 2017 | 170 | 2017 |
| 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 | 163 | 2016 |
| Structural domain walls in polar hexagonal manganites Y Kumagai, NA Spaldin Nature Communications 4, 1540, 2012 | 133 | 2012 |
| Antiferromagnetic superexchange via states of titanium in EuTiO as seen from hybrid Hartree-Fock density functional calculations H Akamatsu, Y Kumagai, F Oba, K Fujita, H Murakami, K Tanaka, ... Physical Review B—Condensed Matter and Materials Physics 83 (21), 214421, 2011 | 131 | 2011 |
| First-principles study of self-trapped holes and acceptor impurities in polymorphs T Gake, Y Kumagai, F Oba Physical Review Materials 3 (4), 044603, 2019 | 126 | 2019 |
| Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO3. M Choi, F Oba, Y Kumagai, I Tanaka Advanced Materials (Deerfield Beach, Fla.) 25 (1), 86-90, 2012 | 123 | 2012 |
| Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides Y Hinuma, H Hayashi, Y Kumagai, I Tanaka, F Oba Physical Review B 96 (9), 094102, 2017 | 118 | 2017 |
| Ionization potentials of (112) and (11) facet surfaces of CuInSe and CuGaSe Y Hinuma, F Oba, Y Kumagai, I Tanaka Physical Review B—Condensed Matter and Materials Physics 86 (24), 245433, 2012 | 80 | 2012 |
| Native point defects and carbon clusters in 4H-SiC: A hybrid functional study T Kobayashi, K Harada, Y Kumagai, F Oba, Y Matsushita Journal of Applied Physics 125 (12), 2019 | 79 | 2019 |
| Toward “rocking-chair type” Mg–Li dual-salt batteries T Ichitsubo, S Okamoto, T Kawaguchi, Y Kumagai, F Oba, S Yagi, N Goto, ... Journal of Materials Chemistry A 3 (19), 10188-10194, 2015 | 78 | 2015 |
| Fast Diffusion of Multivalent Ions Facilitated by Concerted Interactions in Dual‐Ion Battery Systems H Li, NL Okamoto, T Hatakeyama, Y Kumagai, F Oba, T Ichitsubo Advanced Energy Materials 8 (27), 1801475, 2018 | 76 | 2018 |
| Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation Y Hinuma, Y Kumagai, I Tanaka, F Oba Physical Review B 95 (7), 075302, 2017 | 75 | 2017 |
Tomoya KawaguchiTohoku UniversityVerified email at imr.tohoku.ac.jp
