|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
|Electrostatics-based finite-size corrections for first-principles point defect calculations|
Y Kumagai, F Oba
Physical Review B 89 (19), 195205, 2014
|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
|Band structure diagram paths based on crystallography|
Y Hinuma, G Pizzi, Y Kumagai, F Oba, I Tanaka
Computational Materials Science 128, 140-184, 2017
|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), 1-10, 2016
|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
|Structural domain walls in polar hexagonal manganites|
Y Kumagai, NA Spaldin
Nature Communications 4, 1540, 2012
|Electronic Structure and Defect Physics of Tin Sulfides: SnS, Sn 2 S 3, and Sn S 2|
Y Kumagai, LA Burton, A Walsh, F Oba
Physical Review Applied 6 (1), 014009, 2016
|Anti‐ferrodistortive‐Like oxygen‐octahedron rotation induced by the oxygen vacancy in cubic SrTiO3|
M Choi, F Oba, Y Kumagai, I Tanaka
Advanced Materials 25 (1), 86-90, 2013
|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
|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
|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
|Ionization potentials of (112) and (11) facet surfaces of CuInSe and CuGaSe|
Y Hinuma, F Oba, Y Kumagai, I Tanaka
Physical Review B 86 (24), 245433, 2012
|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
|First-principles multi-electron calculations for L2, 3 ELNES/XANES of 3d transition metal monoxides|
H Ikeno, T Mizoguchi, Y Koyama, Y Kumagai, I Tanaka
Ultramicroscopy 106 (11-12), 970-975, 2006
|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
|Design and exploration of semiconductors from first principles: A review of recent advances|
F Oba, Y Kumagai
Applied Physics Express 11 (6), 060101, 2018
|Crystal and Electronic Structure and Magnetic Properties of Divalent Europium Perovskite Oxides EuMO3 (M = Ti, Zr, and Hf): Experimental and First-Principles …|
H Akamatsu, K Fujita, H Hayashi, T Kawamoto, Y Kumagai, Y Zong, ...
Inorganic chemistry 51 (8), 4560-4567, 2012
|First-principles calculations of the phase diagrams and band gaps in CuInSe 2-CuGaSe 2 and CuInSe 2-CuAlSe 2 pseudobinary systems|
Y Kumagai, Y Soda, F Oba, A Seko, I Tanaka
Physical Review B 85 (3), 033203, 2012
|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