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

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