Structural, elastic, electronic, magnetic and optical properties of RbSrX(C, SI, Ge) half-Heusler compounds

Abstract

In this study we present investigations pertaining to structural, elastic, electronic, magnetic and optical properties of RbSrC, RbSrSi and RbSrGe half-Heusler compounds. To carry out this study, full potential (FP) linearized augmented plane wave (LAPW), a scheme of calculations developed within the framework of density functional theory (DFT), is employed. To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, generalized gradient approximation (GGA) parameterized by Wu-Cohen is taken into account. Analysis of band structures and densities of states (DOS) profiles illustrate the conducting nature in spin down state and the semiconducting nature in spin-up state. The bonding nature discussed via electron charge density plot reveals strong ionic bonding character of these compounds. At ambient conditions, calculations for elastic constants ( C ij ) and their related elastic moduli are also performed which point to their brittle character. The compounds are found to be ferromagnetic with 1 μ B . The magnetic moment decreases from its integer value at high pressures for these compounds. • RbSrC, RbSrSi and RbSrGe studied comprehensively using DFT. • All the compounds are half-metals. • Magnetic moment of the materials is 1 μ B . • The magnetic moment decreases from its integer value at high pressures. • Compounds are elastically stable in brittle nature.