Structural and electronic properties of ZnO under high pressures

被引：64

作者：

Amrani, B

Chiboub, I

Hiadsi, S

Benmessabih, T

Hamdadou, N

机构：

[1] USTO, Lab Microscopie Electron & Sci Mat, Oran, Algeria

[2] USTO, Dept Phys, Oran, Algeria

[3] Univ Mascara, Dept Phys, Mascara 29000, Algeria

[4] ENSET, Oran 31000, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2006年 / 137卷 / 07期

关键词：

ZnO; FP-LAPW; electronic structure; LDA; phase transition; high pressure;

D O I：

10.1016/j.ssc.2005.12.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this work. we use first-principles calculations based on density-functional theory within the local-density approximation (LDA) to investigate the structural and electronic properties of ZnO under high-pressure. We have calculated the ground-state energy, the lattice constant, the bulk modulus, and its pressure derivative of the B4 (wurtzie), B3 (zinc blende), B2 (CsCl) and B1 (rocksalt) phases of ZnO. Moreover, the electronic structure, density of states (DOS) of the B4 (wurtzite) and B1 (rocksalt) phases of ZnO have been calculated. We show that our calculated values compare acceptably well with values reported in the literature. (c) 2005 Elsevier Ltd. All rights reserved.

引用

页码：395 / 399

页数：5