Density function theory study of electronic, optical and thermodynamic properties of CaN₂, SrN₂ and BaN₂

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• 作者：Shitao Xu 徐士涛 ; Liqin Zhang 张丽琴 ; Yan Cheng
• 关键词：Key wordsdensity functional theory ; alkaline earth diazenides ; electronic structure ; thermodynamic properties ; optical properties ; pH
• 刊名：Journal of Wuhan University of Technology-Mater. Sci. Ed.
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：32
• 期：1
• 页码：100-105
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general;
• 出版者：Wuhan University of Technology
• ISSN：1993-0437
• 卷排序：32

文摘

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 Θ_D, thermal expansion coefficient α, and grüneisen parameter γ 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(ϖ), absorption coefficient α(ϖ), reflectivity coefficient R(ϖ), and refractive index n(ϖ) are also calculated and analyzed.