95 citations · 186 across the 7 of their papers we have counts for
6 papers · 1 filter
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…
Analysis of single and composite structural defects in pure amorphous silicon: a first-principles study
Yoritaka Furukawa, Yu-ichiro Matsushita
The structural and electronic properties of amorphous silicon (-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on t…
A novel intrinsic interface state controlled by atomic stacking sequence at interfaces of SiC/SiO
Yu-ichiro Matsushita, Atsushi Oshiyama
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO interface emerge in the energy region…
First-Principles Prediction of Densities of Amorphous Materials: The Case of Amorphous Silicon
Yoritaka Furukawa, Yu-ichiro Matsushita
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite t…
Microscopic Mechanism of Carbon Annihilation upon SiC Oxidation due to Phosphorous Treatment: Density-Functional Calculations Combined with Ion Mass Spectrometry
Takuma Kobayashi, Yu-ichiro Matsushita, Takafumi Okuda +2
We report first-principles static and dynamic calculations that clarify the microscopic mechanism of carbon annihilation due to phosphorous treatment upon oxidation of silicon carb…
Comprehensive study on band-gap variations in -bonded semiconductors: roles of electronic states floating in internal space
Yu-ichiro Matsushita, Atsushi Oshiyama
We have performed electronic structure calculations to explore the band-gap dependence on polytypes for -bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and dia…