Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations
Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations
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DOI：
10.1016/j.jallcom.2009.04.116
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发表时间：
2009-09
影响因子：
6.2
通讯作者：
M. Kalay;H. H. Kart-H.;S. Ö. Kart;T. Çagin
中科院分区：
文献类型：
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作者：
M. Kalay;H. H. Kart-H.;S. Ö. Kart;T. Çagin
采用从头算密度泛函理论（DFT）计算了ZnO在B4（纤锌矿）、B3（锌尖晶石）、B2（氯化铯）和B1（岩盐）四种不同相态下的结构和力学性质。用这些结构的状态方程确定了纤锌矿向锌盐、纤锌矿向岩盐和锌盐向岩盐结构的转变压力。特别是，我们报告的计算各向异性的弹性性能在高压下的B3和B1相的ZnO。我们对ZnO四个相的结构和力学性质以及B4→B3、B4→B1和B3→B1相变的预测值与现有的实验和理论值进行了比较。结果表明，在这项研究中确定的结果是兼容的实验和其他理论计算。
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 B1 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.