First principle predictions on half-metallic results of MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se, Te) half-Heusler compounds

Abstract

Abstract The half-metallic calculations of MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se Te) half-Heusler compounds were investigated using WIEN2k code. In all compounds, the ferromagnetic (FM) phases were the most stable states energetically. The spin-up electrons of all half-Heusler compounds have semiconducting nature with energy gaps while spin-down electrons have metallic behavior. According to calculated Cij elastic constants, MnZrIn, MnZrTl, MnZrSi, MnZrGe, MnZrSn, MnZrPb, MnZrP, MnZrAs, MnZrSb, MnZrS, MnZrTe half-Heusler compounds are elastically stable except MnZrC, MnZrN and MnZrO compounds. Additionally, MnZr(In, Tl, C, Si, Ge, N, P, As, Sb, S and Se) compounds are ductile and MnZr(Sn, Pb, O and Te) compounds are brittle materials. Finally, MnZr(In, Tl), MnZr(C, Si, Ge, Sn, Pb, O), MnZr(N, P, As, Sb), MnZr(S, Se, Te) half-Heusler compounds were obtained true half-metallic ferromagnets (HMF) within 4.00, 3.00, 2.00 and 1.00 µB/f.u. respectively.