The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2× 1) → c(4× 2). This reproduces fairly well the transient temperature (250–350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4× 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.
Correction for ‘X-ray absorption near edge structure simulation of LiNi0.5Co0.2Mn0.3O2via first-principles calculation’ by Toshiharu Ohnuma et al., RSC Adv., 2019, 9, 35655–35661.
First-principles calculation of resonant x-ray emission spectra applied to ZnO