First-principles study of structural phase transformation and electronic structure of ZnO under high pressures

被引:0
|
作者
Hao, Junhua [1 ]
Wu, Zhiqiang [2 ]
Wang, Zheng [2 ]
Jin, Qinghua [2 ]
Li, Baohui [2 ]
Ding, Datong [2 ]
机构
[1] Department of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
[2] School of Physics, Nankai University, Tianjin 300071, China
来源
Jisuan Wuli/Chinese Journal of Computational Physics | 2010年 / 27卷 / 05期
关键词
Electronic density of states - Local density approximation - Metals - Zinc oxide - Equations of state - Zinc sulfide - Energy gap - II-VI semiconductors - Electronic structure - Sodium chloride;
D O I
暂无
中图分类号
学科分类号
摘要
Equation of state and phase transformation of ZnO in wurtzite structure and NaCl structure under high pressures are studied using density function theory (DFT) formalism. We analyze structural properties, including lattice constant, electronic density of states and band gap. The results are in good agreement with experimental and other theoretical results. It is found that the calculated phase trasformation pressure of metallic oxides using local density approximation (LDA) is generally higher than experimental results. Calculated results using generalized gradient approximation (GGA) are in good agreement with experiments.
引用
收藏
页码:759 / 764
相关论文
empty
未找到相关数据