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cond-mat.mtrl-sci2019
Interpretation of the Formation Volume of Defects in Crystal Growth
Koun Shirai
In the calculation of the formation enthalpy of a defect, a stress term accompanying the formation volume of the defect appears. This formation volume is conventionally interpreted…
cond-mat.mtrl-sci2019
Hydrogenation, dehydrogenation of -tetragonal boron and its transition to -orthorhombic boron
Naoki Uemura, Koun Shirai, Jens Kunstmann +2
Boron bulk crystals are marked by exceptional structural complexity and unusual related physical phenomena. Recent reports of hydrogenated -tetragonal and a new -orthorhombic…
cond-mat.mtrl-sci2015★ 4 cited
Impact of Ferroelectric Distortion on Thermopower in BaTiO3
Hiroaki Saijo, Kunihiko Yamauchi, Koun Shirai +1
We present a strategy for increasing thermoelectric performance by invoking ferroelectric distortion in a transition-metal oxide. By using an ab initio calculation approach with th…