First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu2P2 compound for superconducting application

Abstract

ABSTRACT First-principles computations of the structural, electronic, optical and mechanical properties of LaRu2P2 compound are reported. The optimised lattice parameters match well with a previous study, which shows the authenticity of our calculations. The electronic properties indicate the metallic nature of material. At the Fermi level, the overlapping of conduction and valence band represents the metallic nature of the compound. The Mulliken population analysis is used to investigate the bonding nature in the compound. The optical properties indicate that in the low-energy region, LaRu2P2 has a strong absorption coefficient and a high refractive index. The mechanical stability is determined with the help of Born stability criteria and the compound is found mechanically stable. The ductile behaviour of the material was confirmed by Pugh’s and Poisson’s ratios. The mechanical properties show that the material is anisotropic in nature. Due to the superconducting nature of the compound, it may be utilised for superconducting applications.