Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

TL;DR

This study uses density functional theory to identify stable 3d, 4d, and 5d transition metal-based Quaternary Heusler compounds with diverse electronic and magnetic properties, relevant for spintronics applications.

Contribution

It provides a comprehensive ab-initio analysis of 25 Quaternary Heusler compounds, identifying their stability, structure, and electronic/magnetic properties, expanding the potential material candidates for spintronics.

Findings

5 compounds crystallize in type-1 structure

20 compounds adopt type-3 structure

Compounds exhibit half-metallicity, spin gapless semiconducting, and non-magnetic semiconducting behaviors

Abstract

The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave pseudopotential method within the framework of density functional theory (DFT), we investigate 25 Quaternary Heusler compounds for their electronic, magnetic, and mechanical properties. The Open Quantum Materials Database (OQMD) is used to screen a large number of compounds to narrow down the possible synthesizable materials. The convex-hull distance and elastic constants are exploited to confirm the thermodynamic and mechanical stability of the compounds. The careful study of the different structures suggests that 5 of the compounds crystallize in type-1 structure whereas 20 compounds adopt type-3 structure. The possible explanation for the observed behavior is made by invoking electronegativity arguments and through the study of individual spin magnetic moments in different structures. The compounds with diverse electronic and magnetic properties such as half-metallicity, spin gapless semiconducting behavior, and non-magnetic semi-conducting property have been identified.