First-principles investigation of half-metallic ferromagnetism of Fe2YSn (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_2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg_2CuTi 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 3μ_B and 0μ_B at the equilibrium lattice constant for Fe_2MnSn and Fe_2TiSn respectively, which agrees with the Slater-Pauling rule of M_t= Z_t-24. The study of electronic and magnetic properties proves that Fe_2MnSn and Fe_2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials.

Keywords

• heusler alloy
• electronic structure
• first-principle calculations
• half-metallicity