Abstract: The structural, elastic, electronic, optical and thermodynamic properties of SrSi2 at ambient condition have been investigated by using the planewave ultrasoft pseudopotential technique which is based on the first-principles Density Functional Theory (DEF) with Generalized Gradient Approximation (GGA). The optimized lattice parameters, three independent elastic constants (C11, C12, and C44), bulk modulus (B), shear modulus (G), Young’s modulus (Y), Pugh’s ratio (G/B), Poisson’s ratio (ν) and elastic anisotropy (A) are estimated and discussed. The electronic structures of SrSi2 show that the top of the valence band is determined by Si 3p states, the bottom of the conduction band is determined by Sr 3d states, and the band structure presents an indirect narrow-gap semiconductor character with energy gap of 0.059 eV. Finally, the thermodynamic properties and the different optical properties such as, dielectric function, absorption, loss function, conductivity, reflectivity and refractive index of SrSi2 are obtained and discussed in detail.
Keywords: SrSi2 Ab initio calculations; Structural, Elastic, Electronic, Optical and Thermodynamic Properties
Title: First-Principles Calculations of Structural, Elastic, Electronic, Optical and Thermodynamic Properties of SrSi2
Author: Md. Atikur Rahman
International Journal of Mathematics and Physical Sciences Research
ISSN 2348-5736 (Online)
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