Prediction of electronic and half metallic properties of Mn_2YSn (Y = Mo, Nb, Zr) Heusler alloys

• Main Authors: S. Zeffane, M. Sayah, F. Dahmane, M. Mokhtari, L. Zekri, R. Khenata, N. Zekri
• Format: Article
• Language: English
• Published: Institute for Condensed Matter Physics 2021-03-01
• Series: Condensed Matter Physics
• Subjects: heusler; half metallic; magnetic moment; spintronic
• Online Access: http://www.icmp.lviv.ua/journal/zbirnyk.105/13703/abstract.html

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn_2YSn (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_2MnAl-type structure is more stable than the Hg_2CuTi type. The calculated total magnetic moments of Mn_2NbSn and Mn_2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu_2MnAl-type structure. Mn_2MoSn have a metallic character in both Hg_2CuTi and Cu_2MnAl 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.