97 citations · 192 across the 3 of their papers we have counts for
7 papers
Data-Mining Element Charges in Inorganic Materials
Yu Ding, Yu Kumagai, Fumiyasu Oba +1
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation…
Finite-size corrections for defect-involving vertical transitions in supercell calculations
Tomoya Gake, Yu Kumagai, Christoph Freysoldt +1
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verifi…
Energetics and electronic structure of native point defects in -Ga2O3
Takuma Kobayashi, Tomoya Gake, Yu Kumagai +2
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacanc…
Native point defects and carbon clusters in 4H-SiC: A hybrid functional study
Takuma Kobayashi, Kou Harada, Yu Kumagai +2
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon c…
Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles
Naoki Tsunoda, Yu Kumagai, Akira Takahashi +1
Zinc tin nitride (ZnSnN2) is attracting growing interest as a non-toxic and earth-abundant photoabsorber for thin-film photovoltaics. Carrier transport in ZnSnN2 and consequently c…
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS toge…