Identification of materials with strong magneto-structural coupling using computational high-throughput screening

TL;DR

This paper introduces a high-throughput computational screening method using DFT to identify materials with strong magneto-structural coupling, aiding the discovery of compounds with enhanced magnetic and structural phenomena.

Contribution

The study develops a novel screening approach based on local magnetic configuration effects on atomic forces to find materials with strong spin-lattice coupling.

Findings

Identified known magneto-lattice materials like Fe3O4 and CrN.

Discovered less-studied candidates such as Mn2CrO4 and CaFe7O11.

Provided a list of materials with potential for magneto-structural applications.

Abstract

Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence transport and structural properties in magnetic materials in particular around phase transitions. In this paper we propose a method for screening materials for a strong magneto-structural coupling by assessing the effect of the local magnetic configuration on the atomic forces using density functional theory (DFT). We have employed the disordered local moment approach in a supercell formulation to probe different magnetic local configurations and their forces and performed a high-throughput search on binary and ternary compounds available in the Crystallographic Open Database. We identify a list of materials with a strong spin-lattice coupling out of which several are already known to display magneto-lattice coupling-phenomena like Fe3O4 and CrN. Others, such as Mn2CrO4 and CaFe7O11 have been less studied and are yet to reveal their potentials in experiments and applications.