Thermal-dynamical properties and pressure dependence of phonon spectrum of ordered Si50Ge50 alloy based on ab initio methods
Thermal-dynamical properties and pressure dependence of phonon spectrum of ordered Si50Ge50 alloy based on ab initio methods
复制标题
基于从头算法的有序 Si50Ge50 合金的热力学性质和声子谱的压力依赖性
DOI：
10.1007/s11431-008-0025-9
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
Chen, ZhouWen
中科院分区：
文献类型：
--
作者：
Lü, MengYa;Liu, Riping;Chen, ZhouWen
The phonon spectrum of ordered zincblende Si50Ge50 alloy is calculated by ab initio method. The energy band structure at zero pressure and the pressure dependence of phonon dispersion curves are shown up to 20 GPa. The calculation finds a pressure-induced softening of the transverse acoustic phonon mode and the mode frequency reaching zero at about 14 GPa, which indicate breaking of the symmetry and formation of a new phase under high pressure.
