Mn2CoX (X = P and As) full-Heusler compounds for spintronic applications: Half-metallicity and elastic properties

Structural stability, half-metallicity, magnetism and elastic properties of the Mn2CoP and Mn2CoAs full-Heusler compounds are investigated using the density functional theory (DFT). Materials crystallize in the inverse Heusler structure with confirmed thermodynamic, structural and dynamical stabilities. Band structures show the half-metallicity of materials, with metallic spin-up channel and semiconductor spin-dn channel. Obtained ferromagnetic and spin-flip gaps are 0.965(1.174) and 0.311(0.113) eV, respectively, when X atom is P(As). A total magnetic moment of 4 (mu(B)) is obtained, being produced mainly by the Mn(3d)-Co(3d) interactions. Strain effect on the electronic and magnetic properties is also examined. Results suggest the promising spintronic applicability of materials studied here. Elastic properties calculations indicate that these compounds are mechanically stable and elastically ductile, where the former is more resistant than the later. (C) 2020 Elsevier B.V. All rights reserved.