Identification of materials with strong magneto-structural 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 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.

References in corpus (12)

• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
• Dielectric anomalies and spiral magnetic order in CoCr2O4
• Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
• Magnetic stress as a driving force of structural distortions: the case of CrN
• Magnetoelectric Coupling in epsilon-Fe2O3
• Large magnetic entropy change near room temperature in antipervoskite SnCMn3
• A high-throughput ab initio review of platinum-group alloy systems
• Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
• The intercalation chemistry of layered iron chalcogenide superconductors
• Piezomagnetic effect as a counterpart of negative thermal expansion in magnetically frustrated Mn-based antiperovskite nitrides
• Theory of the ferromagnetism in TiCrN solid solutions
• Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles