Density Function Theory Study of Electronic,Optical and Thermodynamic Properties of CaN2,SrN2 and BaN2
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2017年第1期
论文作者：徐士涛 张丽琴 CHENG Yan
文章页码：100 - 105
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.
徐士涛1，张丽琴1，CHENG Yan2
1. College of Physics and Electronic Information, Huaibei Normal University2. College of Physical Science and Technology, Sichuan University
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.
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