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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25230
|2 doi
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|a eng
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|a Lutz-Kappelman, Laura
|e verfasserin
|4 aut
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|a Magnetic ordering and metal-atom site preference in tetragonal CrMnAs
|b Electronic correlation effects
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a The electronic and magnetic structures of tetragonal, Cu2 Sb-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 Hubbard U on 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 CrCr and CrMn 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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|a Journal Article
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|a Hubbard U-parameter
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|a magnetic order
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|a site preference
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1 |
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|a Zhang, Yuemei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Miller, Gordon J
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 21 vom: 05. Aug., Seite 1585-1593
|w (DE-627)NLM098138448
|x 1096-987X
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|g volume:39
|g year:2018
|g number:21
|g day:05
|g month:08
|g pages:1585-1593
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|u http://dx.doi.org/10.1002/jcc.25230
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