Abstract
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 + U calculations. This automated workflow is formalized using the atomate 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.
Highlights
Modern high-performance computing has allowed the simulation of crystalline materials and their properties on an unprecedented scale, allowing the construction of large computational materials databases, including the Materials Project and its database of over 86,000 inorganic materials and associated properties.[1]
Previous efforts at high-throughput computation of nonferromagnetic magnetic materials have been restricted to specific crystal symmetries and specific pre-determined magnetic orderings[13] or have only considered simple antiferromagnetic orderings,[14] rather than ferrimagnetic orderings or orderings consisting of multiple magnetic sub-lattices, a sophisticated treatment of paramagnetic phases has been considered[15] in addition to the antiferromagnetic cases
As we will demonstrate in this paper, restricting a search to only a few antiferromagnetic orderings can often lead to an erroneous determination of the ground state magnetic ordering, and justifies a more systematic approach
Summary
Modern high-performance computing has allowed the simulation of crystalline materials and their properties on an unprecedented scale, allowing the construction of large computational materials databases, including the Materials Project and its database of over 86,000 inorganic materials and associated properties.[1]. We evaluate these generated orderings using a workflow based on conventional DFT + U for a set of well-established magnetic materials, store the differences in energy between the calculated orderings and determine the ground-state ordering predicted by DFT.
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