Band structure diagram paths based on crystallography Y Hinuma, G Pizzi, Y Kumagai, F Oba, I Tanaka
Computational Materials Science 128, 140-184, 2017
612 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
491 2011 Electrostatics-based finite-size corrections for first-principles point defect calculations Y Kumagai, F Oba
Physical Review B 89 (19), 195205, 2014
417 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
336 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
254 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
212 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
185 2015 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
157 2017 Electronic Structure and Defect Physics of Tin Sulfides: SnS, Y Kumagai, LA Burton, A Walsh, F Oba
Physical Review Applied 6 (1), 014009, 2016
157 2016 Design and exploration of semiconductors from first principles: A review of recent advances F Oba, Y Kumagai
Applied Physics Express 11 (6), 060101, 2018
151 2018 Structural domain walls in polar hexagonal manganites Y Kumagai, NA Spaldin
Nature Communications 4, 1540, 2012
125 2012 Antiferromagnetic superexchange via 3 d states of titanium in EuTiO 3 as seen from hybrid Hartree-Fock density functional calculations H Akamatsu, Y Kumagai, F Oba, K Fujita, H Murakami, K Tanaka, ...
Physical Review B 83 (21), 214421, 2011
125 2011 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
117 2012 First-principles study of self-trapped holes and acceptor impurities in T Gake, Y Kumagai, F Oba
Physical Review Materials 3 (4), 044603, 2019
111 2019 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
105 2017 Ionization potentials of (112) and (11 Y Hinuma, F Oba, Y Kumagai, I Tanaka
Physical Review B 86 (24), 245433, 2012
79 2012 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
75 2015 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
74 2017 Observation of persistent centrosymmetricity in the hexagonal manganite family Y Kumagai, AA Belik, M Lilienblum, N Leo, M Fiebig, NA Spaldin
Physical Review B 85 (17), 174422, 2012
69 2012 Zinc-based spinel cathode materials for magnesium rechargeable batteries: toward the reversible spinel–rocksalt transition K Shimokawa, T Atsumi, M Harada, RE Ward, M Nakayama, Y Kumagai, ...
Journal of materials chemistry A 7 (19), 12225-12235, 2019
68 2019 
Tomoya KawaguchiTohoku UniversityDirección de correo verificada de imr.tohoku.ac.jp
