Generating a database of predicted ground-state magnetic orderings of inorganic crystalline materials suitable for high-throughput screening applications

Bridging the gap from toy model to synthesizable material and ultimately to working device is of crucial importance when investigating exotic magnetic phenomena. Since 2011, The Materials Project has offered an open-access database of inorganic crystalline materials and their associated properties as calculated by Density Functional Theory. However, to date, the magnetic ordering of these materials has not been explored in a systematic way.

We have developed a workflow suitable for high-throughput use, benchmarked to experiment, to predict the ground-state magnetic ordering for ferromagnetic, antiferromagnetic and ferrimagnetic materials with collinear spin even in the case of multiple magnetic sub-lattices and complex orderings[1]. This workflow has been applied to create a large database of predicted ground states for transition metal oxides which can be searched across a variety of axes including magnetic lattice type.

We share an example of screening this database for discovery of new materials for magnetocaloric applications.

[1] Horton, M. K., Montoya, J. H., Liu, M., & Persson, K. A. (2019). npj Computational Materials, 5(1), 2.