| Structural and Electrical Properties of Be(x)Zn1-xO Alloys under High Pressure |
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| 作者姓名： | 张艳玲 郝晓竹 黄艳萍 田夫波 李达 王友春 宋昊 段德芳 |
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| 作者单位： | State Key Laboratory of Superhard Materials |
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| 基金项目： | 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). |
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| 摘 要： | We conduct extensive research into the structures of BexZn1-xOO 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 BexZn1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the BexZn1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the BexZn1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the BexZn1-xOO ternary alloys first decreases,then increases with the increasing pressure.
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| 关 键 词： | ALLOYS ENTHALPY TERNARY |
Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure |
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| Yanling Zhang,Xiaozhu Hao,Yanping Huang,Fubo Tian,Da Li,Youchun Wang,Hao Song,Defang Duan.Structural and Electrical Properties of Be(x)Zn1-xO Alloys under High Pressure[J].Chinese Physics Letters,2021(2):46-50. |
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| Authors: | Yanling Zhang Xiaozhu Hao Yanping Huang Fubo Tian Da Li Youchun Wang Hao Song Defang Duan |
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| Affiliation: | (State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China) |
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| Abstract: | We conduct extensive research into the structures of Be_xZn_(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_xZn_(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_xZn_(1-x)O ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_(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_xZn_(1-x)O ternary alloys first decreases,then increases with the increasing pressure. |
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