2 papers
cond-mat.mtrl-sci2019
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…
cond-mat.mtrl-sci2019
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…