INVESTIGATION OF STRUCTURAL, ELASTIC AND THERMAL PROPERTIES OF CuGaSe2 : FIRST PRINCIPLES METHOD

被引：0

作者：

Hou, H. J. ^{[1
]}

Zhang, S. R. ^{[2
]}

Guan, H. ^{[1
]}

Xie, L. H. ^{[3
]}

机构：

[1] Yancheng Inst Technol, Sch Mat Engn, Yancheng 224051, Peoples R China

[2] Huaihua Univ, Dept Phys & Informat Engn, Huaihua 418008, Peoples R China

[3] Sichuan Normal Univ, Sch Phys & Elect Engn, Chengdu 610068, Peoples R China

来源：

CHALCOGENIDE LETTERS | 2015年 / 12卷 / 10期

关键词：

CuGaSe2; elastic properties; thermal properties; ENERGY; CRYSTALS;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and elastic properties of CuGaSe2 have been systematically reported by using the first-principles method. The calculated lattice constants a and c, bulk modulus B and its first derivative B' are in agreement with the available experimental data and other theoretical values. We have also computed the six independent components(C-11, C-12, C-13, C-33, C-44, C-66). The mechanical stability of CuGaSe2 is confirmed by using the above independent components. Moreover the pressure and temperature dependences of the Debye temperature Theta, thermal expansion coefficient alpha and heat capacities C-V and C-P were predicted by using the quasi-harmonic Debye model.

引用

页码：511 / 518

页数：8

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