Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

Abstract

A comprehensive first-principles investigation of XMn2As2 (X = Ca, Sr) materials using Density Functional Theory (DFT) have used in this study. Variety of physical attributes, including thermal, mechanical, electronic, optical and elastic anisotropic properties are explored. Lattice parameters and crystal structures showed excellent agreement with previous experimental data. The findings reveal that CaMn2As2 and SrMn2As2 exhibit notable elastic anisotropy, and satisfy the Born criteria for mechanical stability. The calculated elastic moduli are consistent with previously published values. The metallic nature of these compounds is demonstrated through band structure and density of states (DOS) analyses. Optical property analyses, including energy loss function, electrical conductivity, reflectivity, dielectric constant, refractive index, and absorption coefficient, highlight the potential of these materials for optoelectronic and photovoltaic applications. Notably, SrMn2As2 displays an exceptionally low minimum thermal conductivity compared to CaMn2As2, indicating its potential as a superior Thermal Barrier Coating (TBC) material.