Prediction of electronic and half metallic properties of Mn$_2$YSn (Y = Mo, Nb, Zr) Heusler alloys

TL;DR

This study uses first-principles calculations to predict the electronic and magnetic properties of Mn$_2$YSn Heusler alloys, identifying their potential as half-metals for spintronic applications.

Contribution

It provides a detailed theoretical analysis of the structural stability and magnetic behavior of Mn$_2$YSn alloys, highlighting their half-metallicity and suitability for spintronics.

Findings

Cu$_2$MnAl-type structure is more stable.

Mn$_2$NbSn and Mn$_2$ZrSn have magnetic moments of 1 and 2 μ_B.

Mn$_2$MoSn exhibits metallic character.

Abstract

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn$_2$YSn (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 Cu$_2$MnAl-type structure is more stable than the Hg$_2$CuTi type. The calculated total magnetic moments of Mn$_2$NbSn and Mn$_2$ZrSn are 1 $\mu_{\text{B}}$ and 2 $\mu_{\text{B}}$ at the equilibrium lattice constant of 6.18 \AA and 6.31 \AA, respectively, for the Cu$_2$MnAl-type structure. Mn$_2$MoSn have a metallic character in both Hg$_2$CuTi and Cu$_2$MnAl 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.