ZnO晶体结构参数的第一性原理计算

First Principles Calculation of ZnO Crystal Structure Parameters

采用ABINIT软件计算了在Troullier-Martins赝势条件下不同晶格常数的纤锌矿结构ZnO晶体总能,获得晶体总能与晶格常数关系的数据,根据能量最小原理,获得ZnO稳定结构的晶格常数为a0=3.201,c0=5.161,c/a=1.612;对数据通过Muranghan状态方程进行拟和得到弹性模量B0=168GPa,计算结果比较接近实验值.

The total energy ofwurtzite Zn O with different crystal constants has been calculated in thecondition of TroullierMartins pseudopotental using ABINIT software. Accordingto the principle of minimum energy, the stable wurtzite Zn O＇s lattice constantisa0=3.201,c0=5.161,c/a=1.612; The data were also fitted to the Murnaghanequation-of-state（EOS） to obtain the bulk modulus which is B0=168GPa, this calculation is closer to experimental values.