First-principles calculations of electronic, optical and elastic Properties of Y8CoIn3

被引：0

作者：

Kibria, Md. Golam ^{[1
]}

Shattique, Md. Rubaiet ^{[1
]}

机构：

[1] BUET, Mat & Met Engn, Dhaka, Bangladesh

来源：

2014 1ST INTERNATIONAL CONFERENCE ON ELECTRICAL ENGINEERING AND INFORMATION & COMMUNICATION TECHNOLOGY (ICEEICT 2014) | 2014年

关键词：

Y8CoIn3; first principle method; electronic structure; optical property; stress tensor; Debye temperature; DEBYE TEMPERATURE;

D O I：

暂无

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

A theoretical study of optimized crystal structure with electronic, optical and elastic properties of newly synthesized Y8CoIn3 is performed by using the first-principles pseudo-potential plane-wave method within the Generalized Gradient Approximation (GGA) in the scheme of Perdew-Burke-Ernzerhof (PBE). It is found that mainly 3d electrons of Yttrium (Y) and Cobalt (Co) contribute to DOS, which can influence the conduction phenomenon. The indirect band gap of this compound is found to be 0.034 eV. The optical properties such as dielectric function, refractive index, absorption coefficient and conductivity are calculated and explained. Based on the calculation of stress tensor it is found that Y8CoIn3 possesses anisotropic elastic property. Mechanical properties such as bulk and shear modulus, young's modulus, poison's ratio for Y8CoIn3, in the frame work of Voigt-Reuss-Hill, are also calculated. Furthermore, Debye temperature and transverse and longitudinal sound velocities were calculated by using obtained elastic constants.

引用

页数：4

共 15 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].