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

TL;DR

This study uses first-principles density functional theory calculations to analyze the structural, electronic, and magnetic properties of Fe$_2$YSn (Y = Mn, Ti, V) Heusler alloys, revealing their half-metallic ferromagnetism.

Contribution

It provides the first detailed theoretical investigation of Fe$_2$YSn alloys' properties, confirming their half-metallic ferromagnetism and thermodynamic stability.

Findings

Fe$_2$MnSn is a half-metallic ferromagnet with 3μ_B magnetic moment.

Fe$_2$TiSn is a non-magnetic material with zero total magnetic moment.

The Cu$_2$MnAl structure is more stable than the Hg$_2$CuTi structure.

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.