First-principles investigation of half-metallic ferromagnetism of Fe$_2$YSn (Y = Mn, Ti and V) Heusler alloys (2106.13604v1)

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.