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1篇 您的检索式：作者名="Matthew Kristofer Horton"

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		题名	作者	年代	出处	被引量
	1	High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory显示文摘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.	Matthew Kristofer Horton Joseph Harold Montoya Miao Liu Kristin Aslaug Persson	2019	npj Computational Materials2019，，1：	3

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