LAUSR

Abstract Employing the full-potential linearized augmented plane-wave method in framework of the density functional theory, the electronic structure, magnetism, structural stability, and half-metallicity of 420 XYZ d0-d half-Heusler alloys composed of d0 alkali metals X = K, Rb, Cs; 3d transition-metals Y = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; and group-IV, -V, and -VI elements Z = C, Si, Ge, Sn, Pb, N, P, As, Sb, Bi, O, S, Se, Te are systematically investigated with a goal of identifying compounds of interest for spintronic devices. The calculations led to the introduction of eighty nine new robust half-metallic ferromagnetic compounds with half-metallic gaps in the range 0.04–1.12 eV (within GGA) at the corresponding optimized lattice constants and atomic arrangements. The robustness of these half-metallic gaps against uniform and uniaxial strains are tested. The calculated total spin magnetic moments of all half-metallic structures were integer quantities in units of Bohr magneton, in agreement with either Slater-Pauling rule Mt = (Zt − 8) or Mt = (Zt − 18). It is estimated using Monte Carlo simulations that the Curie temperatures of the half metals, in most cases, are notably higher than the room-temperature. To study the thermodynamic and mechanical (dynamic) phase stability of these half-metallic structures at ambient conditions, the convex hull construction and elastic constants analysis have been employed, respectively. These considerations reveal that many of the d0-d half-metallic structures introduced here may be grown epitaxially under appropriate conditions for real spintronic applications.