Structural and Electrical Properties of Be$_{x}$Zn$_{1-x}$O Alloys under High Pressure
Yanling Zhang , Xiaozhu Hao , Yanping Huang , Fubo Tian* , Da Li , Youchun Wang , Hao Song , and Defang Duan
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
Abstract ：We conduct extensive research into the structures of Be$_{x}$Zn$_{1-x}$O ternary alloys in a pressure range of 0–60 GPa, 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$_{1-x}$O structures and investigate the bandgap values at varying pressures and Be content. The calculated results show that the bandgap of the Be$_{x}$Zn$_{1-x}$O ternary alloys increases with an increase in Be content at the same pressure. Moreover, the bandgap of the Be$_{x}$Zn$_{1-x}$O ternary alloys increases with the increasing pressure with fixed Be content. At the same Be content, the formation enthalpy of the Be$_{x}$Zn$_{1-x}$O ternary alloys first decreases, then increases with the increasing pressure.
收稿日期: 2020-09-02
出版日期: 2021-01-27
:
31.15.A-
(Ab initio calculations)
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
61.82.Fk
(Semiconductors)
引用本文:
. [J]. 中国物理快报, 2021, 38(2): 26101-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/38/2/026101
或
https://cpl.iphy.ac.cn/CN/Y2021/V38/I2/26101
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2021, Vol. 38 
