Structural and Electrical Properties of Be(x)Zn_(1-x)O Alloys under High Pressure  

作　　者：Yanling Zhang Xiaozhu Hao Yanping Huang Fubo Tian Da Li Youchun Wang Hao Song Defang Duan 张艳玲;郝晓竹;黄艳萍;田夫波;李达;王友春;宋昊;段德芳(State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China)

机构地区：[1]State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics Letters》2021年第2期46-50,共5页中国物理快报（英文版）

基　　金：Supported by the National Key Research and Development Program of China(Grant Nos.2016YFB0201204,2018YFA0703404,and 2017YFA0403704);the National Natural Science Foundation of China(Grant Nos.11574109 and 91745203);the Program for Changjiang Scholars and Innovative Research Team in Universities(Grant No.IRT_15R23).

摘　　要：We conduct extensive research into the structures of Be_(x)Zn_(1-x)OO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_(x)Zn_(1-x)OO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_(x)Zn_(1-x)OO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_(x)Zn_(1-x)OO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_(x)Zn_(1-x)OO ternary alloys first decreases,then increases with the increasing pressure.

关 键 词：ALLOYS ENTHALPY TERNARY 

分 类 号：TG113[金属学及工艺—物理冶金]