Cd3As2弹性模量和热力学性质模拟研究  

Theoretical study on elastic modulus and thermodynamic properties of Cd3As2

作　　者：李迎 谭嘉进 姬广富[2] LI Ying;TAN Jia-Jin;JI Guang-Fu(School of Science,East China University of Technology,Nanchang 330013,China;Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics,Chinese Academy of Engineering Physics,Mianyang 621900,China)

机构地区：[1]东华理工大学理学院,南昌330013 [2]中国工程物理研究院流体物理研究所冲击波与爆轰物理实验室,绵阳621900

出　　处：《四川大学学报（自然科学版）》2019年第6期1081-1086,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：东华理工大学博士科研启动基金(DHBK201104);东华理工大学博士科研启动基金(DHBK1011);国家自然科学基金(11664002);江西省科技厅自然科学基金(20122BAB212011)

摘　　要：利用第一性原理结合赝势平面波方法研究了立方(空间群:P4232,No.208)和四方(空间群:P42/nmcs,No.137)Cd3As2的晶体结构、状态方程、弹性常数.将晶胞能量-体积关系按Birch–Murnaghan状态方程拟合得到体弹模量及其对压强的一阶导数.另外,根据Voigt–Reuss–Hill关系预测了Cd3As2晶体的力学性质.最后,通过准谐德拜模型得到Cd3As2晶体在不同温度下的热膨胀系数、绝热体弹模量、晶胞体积和等体热容.We have performed theoretical investigations on the structure,equation of state(EOS),elasticity of the cubic(space group of P4232,No.208)and tetragonal(space group of P42/nmcs,No.137)Cd3As2 crystals by using the first-principles pseudopotential plane-wave method.The bulk modulus and its pressure derivation are obtained by fitting the energy–volume points to Birch–Murnaghan equation of state.Moreover,according to the Voigt–Reuss–Hill approximation,the elastic moduli of Cd3As2 are also successfully predicted.By employing the quasi-harmonic Debye model,the thermal expansion coefficient,bulk modulus,cell volume and heat capacity at different temperatures are also obtained.

关 键 词：Cd3As2 第一性原理 弹性模量 

分 类 号：O56[理学—原子与分子物理]