Complex magnetic behavior and high spin polarization in Fe(3-x)Mn(x)Si alloys

TL;DR

This study uses first-principles calculations to explore how doping Fe3Si with Mn affects its magnetic properties, revealing a transition from ferromagnetic to half-metallic behavior as Mn concentration increases.

Contribution

It provides a detailed theoretical analysis of the magnetic behavior and spin polarization trends in Fe(3-x)Mn(x)Si alloys across different Mn concentrations.

Findings

Mn atoms align ferromagnetically with Fe atoms

Magnetization and Curie temperature decrease with Mn doping

High Mn concentrations lead to half-metallicity

Abstract

Fe3Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker (KKR) Green function method within density-functional theory (DFT) in order to study the alloy Fe(3-x)Mn(x)Si, with 0 < x < 1. Chemical disorder is described within the coherent potential approximation (CPA). In agreement with experiment, we find that the Mn atoms align ferromagnetically to the Fe atoms, and that the magnetization and Curie temperature drop with increasing Mn-concentration $x$. The calculated spin polarization P at the Fermi level varies strongly with x, from P=-0.3 at x=0 (ordered Fe3Si) through P=0 at x=0.28, to P=+1 for x>0.75; i.e., at high Mn concentrations the system is half-metallic. We discuss the origin of the trends of magnetic moments, exchange interactions, Curie temperature and the spin polarization.