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

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.

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Spintronics: Fundamentals and applications
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys
• Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
• Computational Investigation of Half-Heusler Compounds for Spintronics Applications
• Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi Heusler alloy
• A New Spin Gapless Semiconductors Family: Quaternary Heusler Compounds
• A new spin gapless semiconductor: quaternary Heusler CoFeCrGa alloy
• Computational Investigation of Inverse-Heusler compounds for Spintronics Applications
• High spin polarization and large spin splitting in equiatomic quaternary CoFeCrAl Heusler alloy
• A critical study of the elastic properties and stability of Heusler compounds: Cubic Co${}_{2}YZ$ compounds with $L{2}_1$ structure
• Competing magnetic and spin gap-less semiconducting behaviour in fully compensated ferrimagnet CrVTiAl: Theory and Experiment
• Effect of doping on SGS and weak half-metallic properties of inverse Heusler Alloys
• Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors