36 citations · 118 across the 4 of their papers we have counts for
6 papers
Order- orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
Fumihiro Imoto, Masatoshi Imada, Atsushi Oshiyama
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as computation for system size . We here dev…
Screw dislocation that converts p-type GaN to n-type: Microscopic study on the Mg condensation and the leakage current in p-n diodes
Takashi Nakano, Yosuke Harashima, Kenta Chokawa +9
Recent experiments suggest that Mg condensation at threading dislocations induce current leakage, leading to degradation of GaN-based power devices. To study this issue, we perform…
Structural stability and energy levels of carbon-related defects in amorphous SiO and its interface with SiC
Yu-ichiro Matsushita, Atsushi Oshiyama
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO using the melt-que…
Unfolding energy spectra of multi-periodicity materials
Yu-ichiro Matsushita, Hirofumi Nishi, Jun-ichi Iwata +2
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as…
A precaution for the hybrid density functional calculation of open-shell systems
Jun-Ichi Iwata, Keisuke Sawada, Atsushi Oshiyama
We show that a naive treatment of open-shell systems in hybrid density functional calculations ignoring the spin dependence causes significant errors due to a kind of self interact…
Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene
Yuki Sakai, Atsushi Oshiyama
We report on first-principles total-energy and phonon calculations that clarify structural stability and electronic properties of freestanding bilayer silicene. By extensive struct…