Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study

TL;DR

This study uses ab initio methods to predict that certain FeCr-based quaternary Heusler alloys exhibit half-metallicity and spin-gapless semiconducting behavior, with confirmed stability and mechanical robustness.

Contribution

It is the first comprehensive ab initio investigation demonstrating half-metallicity and SGS behavior in FeCr-based quaternary Heusler alloys, including Yttrium-containing compounds.

Findings

Identification of half-metallicity in FeCr-based alloys.

Discovery of spin-gapless semiconducting behavior.

Confirmation of thermodynamic, mechanical, and dynamical stability.

Abstract

This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory (DFT) by using the Quantum Espresso package. The thermodynamic, mechanical, and dynamical stability of the compounds is established through the comprehensive study of different mechanical parameters and phonon dispersion curves. The meticulous study of elastic parameters such as bulk, Young's, shear moduli, etc. is done to understand different mechanical properties. The FeCr-based compounds containing also Yttrium are studied to redress the contradictory electronic and magnetic properties observed in the literature. The interesting properties like half-metallicity and spin-gapless semiconducting (SGS) behavior are realized in the compounds under study.