89 citations · 678 across the 24 of their papers we have counts for
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Mechanisms of initial oxidation of 4H-SiC (0001) and (000) surfaces unraveled by first-principles calculations
Yu-ichiro Matsushita, Atsushi Oshiyama
We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigat…
Microscopic mechanisms of initial formation process of graphene on SiC(0001) surfaces
Fumihiro Imoto, Jun-Ichi Iwata, Mauro Boero +1
We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We e…
First-principles calculations that clarify energetics and reactions of oxygen adsorption and carbon desorption on 4H-SiC () surface
Han Li, Yu-ichiro Matsushita, Mauro Boero +1
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the () surface of…
Atomic Force Microscope manipulation of Ag atom on the Si(111) surface
Batnyam Enkhtaivan, Atsushi Oshiyama
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the Ag atom diffusion between the half unit cells (HUCs) on the…
Band-unfolding approach to Moirè-induced band-gap opening and Fermi-level-velocity reduction in twisted bilayer graphene
Hirofumi Nishi, Yu-ichiro Matsushita, Atsushi Oshiyama
We report on the energy spectrum of electrons in twisted bilayer graphene (tBLG) obtained by the band-unfolding method in the tight-binding model. We find the band-gap opening at p…
Multi-step atomic reaction enhanced by an atomic force microscope probe on Si(111) and Ge(111) surfaces
Batnyam Enkhtaivan, Atsushi Oshiyama
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(11…
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…