Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method

被引：33

作者：

Yu, ZG

Gong, H

Wu, P

机构：

[1] Inst High Performance Comp, Singapore 117528, Singapore

[2] Natl Univ Singapore, Dept Mat Sci & Engn, Singapore 117576, Singapore

来源：

JOURNAL OF CRYSTAL GROWTH | 2006年 / 287卷 / 01期

关键词：

computer simulation; semiconducting II-VI materials;

D O I：

10.1016/j.jcrysgro.2005.10.067

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We calculated the lattice dynamics and electronic structure of wurtzite ZnO using a density functional theory method. The theoretical values for lattice constants, internal parameters, bulk modules and the pressure-dependence phonon frequency of the A(1) TO phonon are in excellent agreement with experimental ones. Analysis on the ground charge density predicts a possible doping new path for p-type ZnO. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：199 / 203

页数：5

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