Half Metallic Properties of the Polymorphs of Rubidium Selenide Compound

Abstract

Abstract Half-metallic ferromagnets denote a specific category of compounds where one spin channel exhibits a gap at the Fermi level, contrasting with the metallic nature of the other spin channel. This distinction results in complete carrier spin polarization, reaching 100% at the Fermi level. A first-principles pseudopotential plane-wave method is utilized to examine the structural, electronic, and magnetic characteristics of RbSe across various polymorphs. Our investigation covers the RbSe compound in the CsCl (B2), NaCl (B1), ZnS (B3), NiAs (B81) and wurtzite (B4) phases. The calculations were done using the quantum ESPRESSO code within the generalized gradient approximation. The lattice parameters, bulk moduli, and their pressure derivatives agrees with prior theoretical data for cubic structures. The electronic band structures and density of states indicate the emergence of half-metallic and magnetic properties in RbSe, which stem from the existence of spin-polarized p orbitals within the Se atom. RbSe shows half-metallic behaviour in all structures studied with an integer magnetic moment of 1μB per formula unit for CsCl, NaCl, ZnS; and 2μB for NiAs and wurtzite. Results showed that most energetically stable phase of all five crystal structures studied is the CsCl-type of RbSe.