Electronic structure, elastic and thermodynamic properties of SnS from theoretical study

被引：0
|
作者：
Hou, H. J. [1 ]
Chen, W. X. [1 ]
Zhang, S. R. [2 ]
Lu, X. W. [1 ]
Xie, L. H. [3 ,4 ]
机构：
[1] Yancheng Inst Technol, Sch Mat Engn, Yancheng 224051, Peoples R China
[2] Huaihua Univ, Dept Phys & Informat Engn, Huaihua 418008, Hunan, Peoples R China
[3] Sichuan Normal Univ, Inst Solid State Phys, Chengdu 610066, Peoples R China
[4] Sichuan Normal Univ, Sch Phys & Elect Engn, Chengdu 610066, Peoples R China
来源：
CHALCOGENIDE LETTERS | 2022年 / 19卷 / 12期
关键词：
SnS; Electronic properties; Elastic properties; Thermodynamic properties; PRESSURE;
D O I：
10.15251/CL.2022.1912.927
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, first-principles methods based on density functional theory are used to study the structural, electronic and elastic properties of rock-salt SnS in detail. Thermodynamic properties of SnS under high temperature and high pressure were studied by using the quasi-harmonic Debye model. The results show that the optimized structural parameters are in good agreement with the experimental and other theoretical values. The band structure and density of states of SnS are obtained by calculation and analysis. Based on the quasi-harmonic Debye method, the pressure and temperature dependencies of the equilibrium volume, the bulk modulus, the Debye temperature and so on are obtained.
引用
收藏
页码：927 / 938
页数：12
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