2 papers
cond-mat.mtrl-sci2020
First-principles calculation study on the stabilities of the (100) and (111) surfaces of boron-doped diamond
Le The Anh, Shota Iizuka, Yasuaki Einaga +3
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systemati…
cond-mat.mtrl-sci2018
The impact of Hubbard- and van der Waals-corrections on the DFT calculation of epsilon-zeta transition pressure in solid oxygen
Le The Anh, Masahiro Wada, Hiroshi Fukui +1
The aim of this study is to clarify the physics which governs the transition from epsilon phase to zeta phase of solid oxygen observed experimentally at 96 GPa using density functi…