A first principles study of structural, electronic, elastic, thermal and optical properties of SiZr and GeZr

Abstract

In the present work, the full-potential linearized augmented plane wave method is implemented to study the structural, electronic, elastic, thermal, and optical properties of semiconductor-based cubic perovskite compounds of SiZr and GeZr. The magnetic phase stability calculations are performed to identify the most stable magnetic state. SiZr and GeZr are predicted to be stable in anti-ferromagnetic phase. The ground state properties such as lattice parameter, elastic constants, bulk modulus, and pressure derivative are calculated. From the band structure calculations, these compounds exhibit narrow band gaps, which are semiconducting in nature. From the values of bulk to shear modulus B/G ratio (Pugh’s ratio), the compounds are found to be ductile. The values of Poisson’s ratio and Zener’s anisotropic index suggest that these compounds show covalent bonding and weak isotropy. A larger Debye temperature implies that compounds have strong interatomic bonding, greater hardness, high melting temperature, and higher mechanical wave velocity. The optical properties such as optical conductivity, reflectivity, and absorption coefficient suggest that SiZr could be a more suitable compound for solar cell applications.