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

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 Åand 6.31 Å, 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.

9 pages, 3 figures, 2 tables

References in corpus (1)

• Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X $=$ Fe, Ni, and Co) half-Heusler compounds

Cited by in corpus (1)

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