Zone-center phonons and elastic properties of ternary chalcopyrite ABSe2 (A = Cu and Ag; B = al, Ga and In)

被引：13
|
作者：
Kushwaha, A. K. [1 ]
Ma, C. -G. [2 ,3 ]
Brik, M. G. [2 ,4 ,5 ]
Bin Omran, S. [6 ]
Khenata, R. [7 ]
机构：
[1] KN Govt PG Coll, Dept Phys, Gyanpur 221304, Bhadohi, India
[2] Chongqing Inst Posts & Telecommun, Coll Sci, Chongqing 400065, Peoples R China
[3] Univ Verona, Dept Biotechnol, Str Le Grazie 15, I-37134 Verona, Italy
[4] Univ Tartu, Inst Phys, W Ostwald Str 1, EE-50411 Tartu, Estonia
[5] Jan Dlugosz Univ, Inst Phys, Armii Krajowej 13-15, PL-42200 Czestochowa, Poland
[6] King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia
[7] Univ Mascara, Lab Phys Quant & Modelisat Math Matiere LPQ3M, Mascara 29000, Algeria
来源：
MATERIALS CHEMISTRY AND PHYSICS | 2019年 / 227卷
关键词：
Ternary chalcopyrite; Elastic constants; Compressibility; LATTICE DYNAMICAL PROPERTIES; AB-INITIO ELASTICITY; CONSTANTS; AGGASE2; MODEL;
D O I：
10.1016/j.matchemphys.2019.02.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The zone-center phonon frequencies and the elastic properties of six ternary chalcopyrite compounds represented by ABSe(2) (A = Cu and Ag; B = Al, Ga and In) are systematically calculated by using the rigid ion model. In the present paper, we calculate four bond-stretching and three bond-bending interactions, along with three effective dynamical charges. The calculated results are compared and found to be in fairly good agreement with the available experimental and theoretical results. The elastic anisotropy of the studied compounds is analyzed and visualized by plotting three-dimensional surfaces representing the directional dependences of Young's modulus.
引用
收藏
页码：324 / 331
页数：8
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