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

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 magnetostructural coupling by assessing the effect of the local magnetic configuration on the atomic forces using density functional theory. 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 Crystallography Open Database. We identify a list of materials with a strong spin-lattice coupling out of which several are already known to display magnetolattice coupling phenomena such as ${\mathrm{Fe}}_{3}{\mathrm{O}}_{4}$ and CrN. Others, such as ${\mathrm{Mn}}_{2}{\mathrm{CrO}}_{4}$ and $\mathrm{Ca}{\mathrm{Fe}}_{7}{\mathrm{O}}_{11}$, have been less studied and have yet to reveal their potentials in experiments and applications.