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

作     者：Matthew Kristofer Horton Joseph Harold Montoya Miao Liu Kristin Aslaug Persson 

作者机构：Energy Technologies AreaLawrence Berkeley National LaboratoryBerkeleyCAUSA Institute of PhysicsChinese Academy of SciencesBeijingChina Department of MaterialsScience University of California BerkeleyBerkeleyCA 94720USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2019年第5卷第1期

页      面：588-598页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

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 

主　　题：state ground ferromagnetic 

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 *** 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 *** automated workflow is formalized using the atomate code for reliable,systematic use at a scale appropriate for thousands of materials and is fully *** 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 *** 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.