Density Function Theory Study of Electronic, Optical and Thermodynamic Properties of CaN2, SrN2 and BaN2

作者：Shitao, Xu; Liqin, Zhang^*; Yan, Cheng

来源：Journal of Wuhan University of Technology-Materials Science Edition, 2017, 32(1): 100-105.

DOI：10.1007/s11595-017-1566-1

• density functional theory
• alkaline earth diazenides
• electronic structure
• thermodynamic properties
• optical properties
• pH

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 Theta(D), thermal expansion coefficient alpha, and gruneisen parameter gamma 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 epsilon((omega) over bar), absorption coefficient alpha((omega) over bar), reflectivity coefficient R((omega) over bar), and refractive index n((omega) over bar) are also calculated and analyzed.

• 出版日期2017-2
• 单位四川大学; 淮北师范大学