Electronic structure, elastic and thermodynamic properties of 伪-phase Na₃N under pressure from first principles

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• 作者：Fanjie Kong^a ; ^{fanjiekong@gmail.com} ; Yanhua Liu^b ; Baolin Wang^a ; Yanzong Wang^c ; Yanfei Hu^d ; Lili Wang^e ; Lijuan Tang^f
• 关键词：Na3N ; Elastic constant ; Thermodynamic properties
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：15 June, 2012
• 卷：407
• 期：12
• 页码：2272-2277
• 文件大小：1176 K

摘要

The structural, electronic, elastic and thermodynamic properties of 伪-phase Na₃N under pressure are investigated by performing first principles calculations within generalized gradient approximation. The elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio dependencies on pressure are also calculated. The thermodynamic properties of the 伪-phase Na₃N are calculated using the quasi-harmonic Debye model. The dependencies of the heat capacity and the thermal expansion coefficient, as well as the Gr眉neisen parameter on pressure and temperature are investigated systematically in the ranges of 0-1 GPa and 0-100 K.