Local environment effects in the magnetic properties and electronic structure of disordered FePt

TL;DR

This study investigates how local environmental variations affect the magnetic and electronic properties of disordered FePt using ab initio calculations, revealing subtle differences between computational approaches.

Contribution

It compares supercell and CPA methods to understand local environment effects on FePt magnetism and electronic structure.

Findings

Differences in magnetic moments between supercell and CPA methods.

Local environment influences on spin and orbital moments.

Neglect of Madelung potential impacts CPA results.

Abstract

Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin and orbital magnetic moments with chemical composition and with bond lengths around the Fe and Pt atoms. A small but distinct difference between average magnetic moments obtained when using the supercells and when relying on the CPA is identified and linked to the neglect of the Madelung potential in the CPA.