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 A^U 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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