Electronic structure and magnetism of Fe$_{3-x}$V$_{x}$X (X = Si, Ga and Al) alloys by the KKR-CPA method

TL;DR

This study uses first-principles calculations to explore the electronic structure and magnetic properties of disordered Fe-V-X alloys, revealing how alloy composition influences their magnetic behavior.

Contribution

It applies the KKR-CPA method to analyze the electronic and magnetic properties of Fe$_{3-x}$V$_{x}$X alloys with different metalloids, advancing understanding of disordered magnetic alloys.

Findings

Electronic structure varies with V concentration.

Magnetic properties depend on alloy composition.

Method effectively models disorder in complex alloys.

Abstract

We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe$_{3-x}$V$_{x}$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the methodology based on the Korringa-Kohn- Rostoker formalism and the coherent-potential approximation (KKR-CPA), generalized to treat disorder in multi-component complex alloys.