Structural properties of ZnO polymorphs

被引：18
|
作者：
Wrobel, Jan
Piechota, Jacek
机构：
[1] Warsaw Univ, Interdisciplinary Ctr Mat Modelling, PL-02106 Warsaw, Poland
[2] Warsaw Univ Technol, Fac Phys, PL-00662 Warsaw, Poland
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2007年 / 244卷 / 05期
关键词：
D O I：
10.1002/pssb.200675132
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The first principles calculations by using the plane-wave pseudopotential method in the scheme of density functional theory were performed for polymorphs of ZnO: wurzite-, zinc-blende-, rocksalt-structures, and yet experimentally undiscovered CsCl-structure. The elastic behavior and the stability of the structures are investigated and compared to experimental data, where available. For each structure, electronic properties are calculated within the LDA+U approximation. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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收藏
页码：1538 / 1543
页数：6
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