%ALutz‐Kappelman, Laura [Department of Materials Science and Engineering Iowa State University Ames Iowa 50011]%ALutz-Kappelman, Laura [Department of Materials Science and Engineering; Iowa State University; Ames Iowa 50011]%AZhang, Yuemei [Department of Chemistry University of California‐Riverside Riverside California 92521]%AZhang, Yuemei [Department of Chemistry; University of California-Riverside; Riverside California 92521]%AMiller, Gordon [Department of Chemistry Iowa State University Ames Iowa 50011]%AMiller, Gordon [Department of Chemistry; Iowa State University; Ames Iowa 50011]%BJournal Name: Journal of Computational Chemistry; Journal Volume: 39; Journal Issue: 21; Related Information: CHORUS Timestamp: 2023-09-17 23:13:09 %D2018%IWiley Blackwell (John Wiley & Sons) %JJournal Name: Journal of Computational Chemistry; Journal Volume: 39; Journal Issue: 21; Related Information: CHORUS Timestamp: 2023-09-17 23:13:09 %K %MOSTI ID: 10062993 %PMedium: X %TMagnetic ordering and metal‐atom site preference in tetragonal CrMnAs: Electronic correlation effects %X

The electronic and magnetic structures of tetragonal, Cu2Sb‐type CrMnAs were examined using density functional theory. To obtain reasonable agreement with reported atomic and low‐temperature magnetic ordering in this compound, the intra‐atomic electron–electron correlation in term of HubbardUon Mn atoms are necessary. Using GGA + U, calculations identify four low‐energy antiferromagnetically ordered structures, all of which adopt a magnetic unit cell that contains the same direct CrCr and CrMn magnetic interaction, as well as the same indirect Mn⋅⋅⋅Mn magnetic interaction across the Cr planes. One of these low‐energy configurations corresponds to the reported case. Effective exchange parameters for metal–metal contacts obtained from SPRKKR calculations indicate both direct and indirect exchange couplings play important roles in tetragonal CrMnAs. © 2018 Wiley Periodicals, Inc.

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