ZnSe弹性常数和相变的从头计算
ZnSe탄성상수화상변적종두계산
Ab initio calculations of elastic constants and phase transition of ZnSe
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2007年 2期 439-442 ,共4页

    杨维清%罗从正%朱俊%肖星宏%刘丰奎

    양유청%라종정%주준%초성굉%류봉규

    相变%弹性常数%ZnSe 相變%彈性常數%ZnSe
    상변%탄성상수%ZnSe
    transition phase%elastic constants%ZnSe
    利用平面波密度泛函理论研究了ZnSe从闪锌矿结构到盐石结构的相变.结果发现通过H相等得到的相变压力为16.8 GPa,与通过高压弹性常数值判断所得到的结果相符.
    이용평면파밀도범함이론연구료ZnSe종섬자광결구도염석결구적상변.결과발현통과H상등득도적상변압력위16.8 GPa,여통과고압탄성상수치판단소득도적결과상부.
    The phase transition of ZnSe from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method. It is found that the transition pressure is 16.8 GPa from equal enthalpies,well agreement with the data from high pressure elastic constants.
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