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

Abstract

A theoretical study of optimized crystal structure with electronic, optical and elastic properties of newly synthesized Y <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">8</sub> CoIn <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> 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 Y <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">8</sub> CoIn <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> possesses anisotropic elastic property. Mechanical properties such as bulk and shear modulus, Young's modulus, Poisson's ratio for Y <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">8</sub> CoIn <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> , 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.