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Original Article | Open Access | | doi: 10.34104/ijmms.021.050059

The Physical Properties of ThCr2Si2- Type Co-based Compound SrCo2Si2: An ab-initio Study

Md. Atikur Rahman Nahida Farjana    Md. Shahidul Islam   

Abstract

ABSTRACT

In this article, we have studied the mechanical, electronic, and optical features of ThCr2Si2- type compound SrCo2Si2. The investigation has been done by using the first-principles method depend on the density functional theory (DFT) and the calculations were completed with the Cambridge Serial Total Energy Package (CASTEP) code. The optimized lattice parameters are well in accord with the existing synthesized values. The investigated elastic constants for this compound are positive which ensured the mechanical stability of this phase. The calculated values of Pugh’s ratio and Poisson’s ratio ensure the brittle character of SrCo2Si2. The universal anisotropic constant AU ensures the anisotropic behavior of SrCo2Si2.The softness nature of SrCo2Si2 is confirmed by the bulk modulus calculations. The overlapping of the valence band and conduction band near the Fermi level indicates the metallic nature of SrCo2Si2. At the Fermi level, the major contribution comes from Co-3d and Si-3p states. The large reflectivity in the high-energy region indicates that this compound might be useful as coating materials for reducing solar heating. The photoconductivity and absorption begin with zero photon energy which also ensures the metallic nature of SrCo2Si2

Keywords: Co-based compound SrCo2Si2, Structural properties, Electronic properties, and Optical properties.

Citation: Islam MS, Rahman MA, and Farjana N. (2021). The physical properties of ThCr2Si2- type co-based compound SrCo2Si2: an ab-initio study, Int. J. Mat. Math. Sci., 3(3), 50-59. 

https://doi.org/10.34104/ijmms.021.050059


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Published

May 31, 2021

Article DOI: 10.34104/ijmms.021.050059

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