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