材料科学
声子
谱线
从头算
相(物质)
凝聚态物理
基态
从头算量子化学方法
相变
物理
金属
碱土金属
热力学
结晶学
原子物理学
量子力学
化学
分子
冶金
作者
A. Yu. Alekseev,Aleksandr Chernykh,А. Б. Филонов,Д. Б. Мигас,Natalia V. Skorodumova
标识
DOI:10.1142/s0219581x19400131
摘要
By means of ab initio calculations, we have estimated stability of 2D Me[Formula: see text] ([Formula: see text], Ca, Sr, Ba and [Formula: see text], Ge, Sn) in the T and Td phases, which are similar to the ones of 2D transition metal chalcogenides, in addition to their phonon spectra. The T phase is found to be more stable for 2D Ca[Formula: see text], Sr[Formula: see text] and Ba[Formula: see text], whereas the Td phase is predicted to be the ground state for 2D Mg[Formula: see text]. We have also discussed that imaginary frequencies in the calculated phonon spectra of 2D Me[Formula: see text], which appeared in the vicinity of the [Formula: see text] point, were not necessarily associated with the dynamic instability.
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