期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 484, 期 1-2, 页码 431-438出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2009.04.116
关键词
Semiconductors; Mechanical properties; Computer simulations; High pressure
资金
- Pamukkale University [2006FEF019]
- TUBITAK [107T606]
- NSF-IGERT
- DARPA
- ONR
Structural and mechanical properties of ZnO in four different phases, namely, B4 (wurtzite), B3 (zinc-blende), B2 (CsCl) and B1 (rocksalt) are determined using ab initio density functional theory (DFT) calculations. The equations of state for these structures are used in determining the transition pressures from wurtzite to zinc-blende. from wurtzite to rocksalt and zinc-blende to rocksalt structures were also determined. In particular, we report the computed anisotropic elastic properties under high pressures for the phases of B3 and 131 of ZnO. Our results for structural and mechanical properties of ZnO in four phases and the predicted values of the phase transitions for B4 -> B3, B4 -> B1 and B3 -> B1 are compared with the available experimental and theoretical values. It is shown that the results determined in this study are compatible with the experimental and other theoretical calculations. (C) 2009 Elsevier B.V. All rights reserved.
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