First-principles investigation of half-metallic ferromagnetism of Fe${}_2$YSn (Y = Mn, Ti and V) Heusler alloys

Abstract

In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe${}_2$YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu${}_2$MnAl type structure is energetically more stable than the Hg${}_2$CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3${\mu }_{\text{B}}$ and 0${\mu }_{\text{B}}$ at the equilibrium lattice constant for Fe${}_2$MnSn and Fe${}_2$TiSn respectively, which agrees with the Slater-Pauling rule of $M_t=Z_t-24$. The study of electronic and magnetic properties proves that Fe${}_2$MnSn and Fe${}_2$TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials.

9 pages, 4 figures, 2 tables

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