Prediction of electronic and half metallic properties of Mn2YSn (Y = Mo, Nb, Zr) Heusler alloys

Abstract

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y = Mo, Nb, Zr) by first- principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. The total spin magnetic moment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices.