ZnGeP_2晶体力学性质的第一性原理研究  

First principles study of the mechanical properties of ZnGeP_2

作　　者：张顺如 谢林华[2] 

机构地区：[1]怀化学院机械与光电物理学院,湖南怀化418008 [2]四川师范大学物理与电子工程学院,四川成都610066

出　　处：《怀化学院学报》2017年第11期43-46,共4页Journal of Huaihua University

基　　金：湖南省教育厅优秀青年项目(16B204)

摘　　要：基于第一性原理密度泛函理论,采用广义梯度近似的赝势平面波方法计算了中红外非线性光学材料ZnGeP_2晶体的几何结构,弹性常数和力学性质.利用计算得到的平衡晶格体积附近不同原胞体积所对应的晶格总能量,通过拟合Birch-Murnaghan状态方程,得到了ZnGeP_2晶体的体弹模量B0以及其对压力的一阶导数B′0.利用计算得到的弹性常数Cij,我们获得了ZnGeP_2晶体的剪切模量G,杨氏模量Y,泊松比ν,各向异性因子A等力学性质.The structural parameters,elastic constants, mechanical properties of ZnGeP2 in chalcopyrite structure using first-principle calculations were studied. The exchange and correlation function is based on the generalized gradient approximation. The total energy as a function of the unit-cell volume around the equilibrium cell volume V0 was calculated. The calculated total energies are fitted to the Birch-Murnaghan equation of states to obtain the bulk modulus B0 and its pressure derivative B ′0. The elastic constants of ZnGeP2 using first-principle method were calculated for the first time, which have not been measured yet. From the calculated Cij,the shear modulus G,Young＇s modulus Y,and Poisson＇s ratio ν and the Zener anisotropy factor A of ZnGeP2 are obtained.

关 键 词：磷锗锌 密度函数理论 弹性常数 力学性质 

分 类 号：O73[理学—晶体学]