Computational determination of structural, electronic, magnetic and elastic properties of CsXB (X = Mg and Sr) do half-Heusler alloys as potential spintronic materials

Structural, electronic, magnetic and elastic characteristics of d(o) half-Heusler alloys CsXB (X = Mg and Sr) are investigated by using First-principles study based on density functional theory. Full-potential linearized augmented plane wave method is used to study these compounds in WIEN2k. The generalized gradient approximation that Perdew-Burke-Ernzerhof developed is used to deal with the exchange correlation function. The elastic characteristics have been employed with the IRelast package, which is already included into WIEN2K. Band structure and density of states are used to describe electronic properties which indicate the half-metallic nature of these compounds. Both CsMgB and CsSrB have minimum energies for spin channel. According to our calculations, CsMgB has a gap of 0.44 eV for spin down channel while CsSrB shows a gap of 0.34 eV for spin up channel. These two compounds exhibit half-metallic characteristic with total integer magnetic moment per formula unit, i.e., 2.00002 for CsMgB and 2.00004 & mu;(B) of CsSrB which is in well accordance with the Slater-Pauling rule [M-tot = (8-Z(tot)) & mu;(B)]. Both compounds are mechanically stable and reveal ductile nature. The obtained results reveal that CsSrB and CsMgB compounds are HM ferromagnets with perfect spin polarization in the absence of transition metals which make them promising candidates for spintronic devices.