Electronic, magnetic and optical properties of random Fe-Cr alloys

TL;DR

This study investigates the electronic, magnetic, and optical properties of ferromagnetic bcc Fe-Cr alloys using multiple computational methods to compare their effectiveness and provide comprehensive insights into their behavior.

Contribution

It introduces a comparative analysis of different computational techniques for studying random Fe-Cr alloys, including TB-LMTO-ASR, KKR-CPA, and SQS methods.

Findings

Consistent electronic and magnetic properties across methods.

Detailed optical conductivity spectra obtained.

Insights into disorder effects on alloy properties.

Abstract

In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized muffin-tin orbital technique (TB-LMTO-ASR) as well as the coherent-potential approximation based on the Korringa-Kohn-Rostocker method (KKR-CPA). Also the plane wave projector augmented wave (PAW) method has been used with the disorder simulated by the special quasi-random structure method f or configuration averaging (SQS). This was to provide a comparison between the different methods in common use for random alloys. Moreover, using the self-consistent potential parameters from TB-LMTO-ASR ca lculations we obtained the spin resolved optical conductivity using the generalized recursion technique proposed by M\"uller and Vishwanathan.