@article{31766,
  author = {Matthew Kristofer Horton and Joseph Harold Montoya and Miao Liu and Kristin A Persson},
  title = {High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory},
  abstract = {<p><span>We present a robust, automatic high-throughput workflow for the calculation of magnetic ground state of solid-state inorganic crystals, whether ferromagnetic, antiferromagnetic or ferrimagnetic, and their associated magnetic moments within the framework of collinear spin-polarized Density Functional Theory. This is done through a computationally efficient scheme whereby plausible magnetic orderings are first enumerated and prioritized based on symmetry, and then relaxed and their energies determined through conventional DFT&thinsp;+&thinsp;U calculations. This automated workflow is formalized using the&nbsp;</span><em>atomate</em><span>code for reliable, systematic use at a scale appropriate for thousands of materials and is fully customizable. The performance of the workflow is evaluated against a benchmark of 64 experimentally known mostly ionic magnetic materials of non-trivial magnetic order and by the calculation of over 500 distinct magnetic orderings. A non-ferromagnetic ground state is correctly predicted in 95% of the benchmark materials, with the experimentally determined ground state ordering found exactly in over 60% of cases. Knowledge of the ground state magnetic order at scale opens up the possibility of high-throughput screening studies based on magnetic properties, thereby accelerating discovery and understanding of new functional materials.</span></p>},
  year = {2019},
  journal = {npj Computational Materials},
  volume = {5},
  month = {06/2019},
  doi = {10.1038/s41524-019-0199-7},
  language = {eng},
}