Structural, electronic, elastic, magnetic and optical properties of binary intermetallic compounds AB3 (A = Si, Ge, Sn and B = Cr, V, Nb)

Abstract

In this paper we have studied the structural, electronic, elastic, magnetic and optical properties of intermetallic AB3 compounds (SiCr3, SiV3, SiNb3, GeCr3, GeV3, GeNb3, SnCr3, SnV3, and SnNb3) through density functional theory (DFT). These properties are calculated by using full potential linearized augmented plane wave (FP-LAPW) method with different approximations of exchange and correlations. WC-GGA (Wu and Kohn-Generalized Gradient Approximation), PBE-GGA (Perdew, Burke and Ernzerhof) and PBE-Sol GGA potentials are used but better results are predicted by PBE-GGA potential which is much closer to experimental data. Band structures result in the metallic behavior of these compounds. DOS showed that the major contribution is due to the d-state contribution of the transition elements. The calculated charge densities are presented in (110) plane. The elastic properties values showed that these compounds are stiffer and ductile in nature. By applying the Hubbard parameter U with GGA potential, the magnetic properties are studied at zero Kelvin. Moreover, the optical properties like optical conductivity, reflectivity, the dielectric functions and the absorption co-efficient were also studied at energy 0–10 eV.