On the structural stability of ZnO phases

Wrobel  J; Piechota  J

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On the structural stability of ZnO phases

机译：On the structural stability of ZnO phases

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Elastic properties of ZnO polymorphs: B4 (wurtzite), B3 (zinc-blende), B1 (rocksalt) phases, and yet experimentally undiscovered B2 (CsCl) phase were computed using the first-principles plane-wave pseudo-potential method in the scheme of density functional theory. The results obtained for the most stable B4 structure are in excellent agreement with the most recent experimental data obtained from single-crystal measurements with contactless Brillouin scattering spectroscopy. It is demonstrated that the hypothetical B2 phase of ZnO is mechanically unstable in ambient conditions. (C) 2008 Elsevier Ltd. All rights reserved.

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来源
《Solid State Communications》 |2008年第8期|324-329|共6页
作者
Wrobel J; Piechota J;
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作者单位

Univ Warsaw, Interdisciplinary Ctr Mat Modelling, PL-02106 Warsaw, Poland;

Warsaw Univ Technol, Fac Mat Sci & Engn, PL-02507 Warsaw, Poland;

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正文语种英语
中图分类固体物理学;
关键词
semiconductors; elasticity; DIRECT-GAP SEMICONDUCTORS; AB-INITIO CALCULATIONS; AUGMENTED-WAVE METHOD; ZINC-OXIDE; ELASTIC-CONSTANTS; BRILLOUIN-SCATTERING; CRYSTAL-STRUCTURE; SINGLE-CRYSTALS; PRESSURE; 1ST-PRINCIPLES;

On the structural stability of ZnO phases

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