403 citations · 554 across the 10 of their papers we have counts for
Showing 2016 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2016
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…
cond-mat.mtrl-sci2016★ 2 cited
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…