Density Function Theory Study of Electronic,Optical and Thermodynamic Properties of CaN_2,SrN_2 and BaN_2  

作　　者：徐士涛 张丽琴 CHENG Yan 

机构地区：[1]College of Physics and Electronic Information,Huaibei Normal University,Huaibei 235000,China [2]College of Physical Science and Technology,Sichuan University,Chengdu 610064,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2017年第1期100-105,共6页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the Natural Science Foundation of Education Committee of Anhui Province(No.KJ2016B003);the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics(No.9140C671101110C6709);the Defense Industrial Technology Development Program of China(No.B1520110002);the National Basic Research Program of China(No.2010CB731600)

摘　　要：We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN2,SrN2 and BaN2.The ground state properties of three alkaline earth diazenides were obtained,and these were in good agreement with previous experimental and theoretical data.By using the quasi-harmonic Debye model,the thermodynamic properties including the debye temperature ΘD,thermal expansion coefficient α,and gruneisen parameter y are successfully obtained in the temperature range from 0 to 100 K and pressure range from 0 to 100 GPa,respectively.The optical properties including dielectric function ε（ω）,absorption coefficient α（ω）,reflectivity coefficient R（ω）,and refractive index n（ω） are also calculated and analyzed.We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN2,SrN2 and BaN2.The ground state properties of three alkaline earth diazenides were obtained,and these were in good agreement with previous experimental and theoretical data.By using the quasi-harmonic Debye model,the thermodynamic properties including the debye temperature ΘD,thermal expansion coefficient α,and gruneisen parameter y are successfully obtained in the temperature range from 0 to 100 K and pressure range from 0 to 100 GPa,respectively.The optical properties including dielectric function ε（ω）,absorption coefficient α（ω）,reflectivity coefficient R（ω）,and refractive index n（ω） are also calculated and analyzed.

关 键 词：density functional theory alkaline earth diazenides electronic structure thermodynamic properties optical properties pH 

分 类 号：O611[理学—无机化学] O641.1[理学—化学]