ZnSe弹性常数和相变的从头计算英文.pdfVIP

24 2 原 子 与 分 子 物 理 学 报 Vol. 24 No. 2 2007 4 JOURNAL OF AT OMIC AND MOLECULAR PHYSICS Apr. 2007 : 100003 4(2007) ZnSe 1 2 1 1 1 杨维清, 罗从正 , 朱 俊 , 肖星宏, 刘丰奎 ( 1. , 100 4; 2. , 100 5) : 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 变. 结果发现通过H 等得 到的 变压力为1 . 8 GPa, 与通过高压弹性常数值判断所得到的结果 符. : 变; 弹性常数; ZnSe : O482 : A Ab init io calculations of elasti c constants and phase transition of ZnSe 1 2 1 1 1 YANG Weiqing , LU O Congzheng , ZHU Jun , XIAO Xinghong , LIU Fengkui ( 1. College of Physical Science and Technology, Sichuan U niversity, Chengdu 100 4, China; 2. Sichuan University Press, Chengdu 100 5, China) Abstract: The phase transition of ZnSe from the zincblende ( ZB) structure to the rocksalt ( RS) structure is investigated by ab initio planew ave pseudopotential density functional theory method. It is found that the transition pressure is 1 . 8 GPa from equal enthalpies, w ell agreement w ith the data from high pressure elastic constants. Key words: transition phase, elastic constants, ZnSe As one of the w idegap semiconductors, ZnSe phase transition from the ZB to the RS has attracted has recently attracted a lot of interests due to their a lot of interests of many physicists. polymorphic structural transformation and optoelec The firstly reported transition phase occurs at tronic applications in the bluelight wavelength 13. 7 GPa using the fixed point scale as originally regime and an understanding of thei