High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory

查看全文 作　　者：Matthew Kristofer [1]Horton;Joseph Harold [1]Montoya;Miao [2]Liu;Kristin Aslaug [1,3]Persson

机构地区：[1]Energy Technologies Area,Lawrence Berkeley National Laboratory,Berkeley,CA,USA;[2]Institute of Physics,Chinese Academy of Sciences,Beijing,China;[3]Department of Materials,Science University of California Berkeley,Berkeley,CA 94720,USA

出　　处：《npj Computational Materials》索引2019年第1期,共11页

基　　金：This work was also supported as part of the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,under Award Number DE-SC0014607;Integration with the Materials Project infrastructure was supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,Materials Sciences and Engineering Division under Contract No.DE-AC02-05-CH11231(Materials Project program KC23MP);This research used resources of the National Energy Research Scientific Computing Center(NERSC),a U.S.Department of Energy Office of Science User Facility operated under Contract No.DE-AC02-05CH11231. 摘　　要：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. 关键词：state GROUND FERROMAGNETIC

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High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory

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