403 citations · 554 across the 10 of their papers we have counts for
10 papers
Effect of nitrogen introduced at the SiC/SiO interface and SiC side on the electronic states by first-principles calculation
Keita Tachiki, Yusuke Nishiya, Jun-ichi Iwata +1
In this study, using first-principles calculations, we investigate the behavior of electrons at the SiC/SiO interface when nitrogen is introduced as a dopant within a few nm of…
Atomic scale localization of Kohn-Sham wavefunction at SiO2/4H-SiC interface under electric field, deviating from envelope function by effective mass approximation
Hironori Yoshioka, Jun-Ichi Iwata, Yu-ichiro Matsushita
To clarify the cause of the low channel conductivity at the SiO2/4H-SiC interface, the wavefunction at the SiC conduction band minimum was calculated using density functional theor…
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…
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…
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…
Spontaneous Appearance of Low-dimensional Magnetic Electron System on Semiconductor Nanostructures
Keisuke Sawada, Jun-Ichi Iwata, Atsushi Oshiyama
We find that spin-polarized ground states emerge in nanofacets which are self-organized on SiC (0001) surfaces. Our large-scale density-functional calculations reveal that the nano…
Absence of Dirac Electrons in Silicene on Ag (111) Surfaces
Zhi-Xin Guo, Shinnosuke Furuya, Jun-ichi Iwata +1
We report first-principles calculations that clarify stability and electronic structures of silicene on Ag(111) surfaces. We find that several stable structures exist for silicene/…
Nonadiabatic generation of coherent phonons
Y. Shinohara, S. A. Sato, K. Yabana +3
The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applie…
Ab initio theory of coherent phonon generation by laser excitation
Y. Shinohara, Y. Kawashita, K. Yabana +3
We show that time-dependent density functional theory (TDDFT) is applicable to coherent optical phonon generation by intense laser pulses in solids. The two mechanisms invoked in p…
A real-space, rela-time method for the dielectric function
G. F. Bertsch, J. -I. Iwata, Angel Rubio +1
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave…