Structural and electronic properties of ZnO under high pressure

被引：38

作者：

Cui, Shouxin ^{[1
]}

Feng, Wenxia ^{[1
]}

Hu, Haiquan ^{[1
]}

Feng, Zhenbao ^{[1
]}

Wang, Yuanxu ^{[2
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[2] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 476卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

ZnO; Phase transition; Electronic structure; High pressure; PHASE-TRANSITIONS; DYNAMICS; CRYSTAL;

D O I：

10.1016/j.jallcom.2008.08.052

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We theoretically study the electronic properties and pressure-induced solid-solid phase transitions of ZnO by using the first-principles pseudopotential method. The wurtzite (B4), rocksalt(B1), zinc blende(B3) and CsCl (B2) crystal structures of ZnO have been considered. It has been shown that the B3 phase is not a stable phase in ZnO over the pressure range of 0-300 GPa. The sequence of these phases is B-4 -> B-1 -> B-2 with the transition pressure is found to be 8.8 and 263 GPa, respectively. The detailed volume changes during the phase transformation were analyzed. Moreover, the analysis of the electronic properties indicates that the bandgap of B4-ZnO is direct, while B1 and B2 phases become indirect under high pressure. The mechanism of these changes of band structures was analyzed. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：306 / 310

页数：5

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