DFT and Monte Carlo simulations of the equiatomic quaternary Heusler Alloy CoFeCrP

TL;DR

This study uses DFT and Monte Carlo simulations to analyze the structural, electronic, and magnetic properties of the equiatomic quaternary Heusler alloy CoFeCrP, revealing its potential for spintronic applications due to its half-metallicity and high Curie temperature.

Contribution

The paper provides a comprehensive analysis combining DFT and Monte Carlo methods to characterize CoFeCrP's properties and identify its suitability for spintronic devices, which is novel.

Findings

Most stable phase is type I configuration.

Exhibits half-metallic character with 100% spin polarization.

Total magnetic moment is 4.00 μ_B, consistent with Slater-Pauling rule.

Abstract

In this work, we study the equiatomic quaternary Heusler Alloy CoFeCrP using two methods: DFT and Monte Carlo simulations. The DFT method allowed us to illustrate the structural, electronic and magnetic properties of this alloy. The ground state phase diagrams have been presented to show the stable configurations in different physical parameter planes. On the other hand, the Monte Carlo simulations, performed under the Metropolis algorithm, permitted to deduce the critical the behavior of the equiatomic quaternary Heusler alloy CoFeCrP. The structural properties results show that the phase of type I, of this alloy is the most stable configuration. In addition, the band structures, and density of states calculations results show that this compound exhibits a half-metallic character with a 100 % of spin polarization (SP) at the Fermi-level. The total magnetic moment of the Heusler compound is found to be 4.00 mu_B. Moreover, it is found that the Slater-Pauling is well described for this alloy. Our results show that this material is a potential candidate for the spintronic applications. This is due to its half-metallicity, its high spin moments, its complete SP polarization and its high Curie temperature.