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arXiv · 2103.15542

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

S. Zeffane·M. Sayah·F. Dahmane·M. Mokhtari·L. Zekri·R. Khenata·N. Zekri
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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 $μ_{\text{B}}$ and 2 $μ_{\text{B}}$ 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.

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S. Zeffane, M. Sayah, F. Dahmane, M. Mokhtari, L. Zekri, R. Khenata, N. Zekri. 2021-03-29. Prediction of electronic and half metallic properties of Mn$_2$YSn (Y = Mo, Nb, Zr) Heusler alloys. https://doi.org/10.5488/cmp.24.13703

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