Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory
Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory
复制标题
利用化学键法和密度泛函理论计算 ZnO 的纤锌矿相、闪锌矿相和岩盐相的体积模量
DOI：
10.1063/1.2895635
复制
发表时间：
2008-03-10
影响因子：
4
通讯作者：
Wang, Wenkui
中科院分区：
文献类型：
--
作者：
Fan, Changzeng;Wang, Qiang;Wang, Wenkui
基于密度泛函理论的第一性原理计算和最近提出的化学键方法被用来调查的弹性和压缩性能的岩盐，纤锌矿，和锌的氧化锌相。这两种方法计算的体积模量解释了纤锌矿ZnO的体积模量的理论值和实验值之间的差异以及分散的实验数据。结果表明，需要进一步的实验努力，以获得本征体模量的三个阶段的ZnO。
The density functional theory based first-principles calculations and a recently proposed chemical bond method are used to investigate the elastic and compressibility properties of the rocksalt, wurtzite, and zinc-blende phases of ZnO. The calculated bulk moduli from these two means explain the discrepancy between the theoretical and experimental values of the bulk modulus of wurtzite ZnO as well as the scattered experimental data. The results suggest that further experimental efforts are needed in order to obtain the intrinsic bulk moduli of the three phases of ZnO.