高压物理学报2017，Vol.31Issue(2)：97-102,6.DOI:10.11858/gywlxb.2017.02.001
ZnSe高压相变和声子谱的第一性原理研究
First-Principles Study on Phase Transition and Phonon Spectrum of Solid ZnSe under High Pressure
摘要
Abstract
Using the plane wave pseudo-potential (PWP) and the general gradient approximation (GGA) methods based on the density functional theory,we performed an ab initio investigation of thermal dynamics of ZnSe in zinc-blende (ZB),rock-salt (RS) and wurtzite (WZ) phases.The lattice parameters,equation of state and phase transition properties of ZnSe in different phases were obtained from the calculated energy-volume curves.The results show that the RS structure is a stable phase at high pressure,and the transition pressure from ZB to RS phase is 14.95 GPa,which is well consistent with the experimental and theoretical results.In addition,the phonon spectra of ZnSe in ZB and RS phases were obtained through the quasi harmonic model,and the temperature dependence of their heat capacities,entropies,and free energies were also calculated.关键词
硒化锌/相变/声子谱/密度泛函理论Key words
ZnSe/phase transition/phonon spectrum/density functional theory分类
数理科学引用本文复制引用
刘玉孝,伍丽莎,齐云,姚勇..ZnSe高压相变和声子谱的第一性原理研究[J].高压物理学报,2017,31(2):97-102,6.基金项目
宜宾学院计算物理四川省高等学校重点实验室开放课题基金(JSWL2014KF03) （JSWL2014KF03）
四川省教育厅科研项目(16ZB0079) （16ZB0079）
