Campus Units
Chemistry, Ames Laboratory
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
8-5-2018
Journal or Book Title
Journal of Computational Chemistry
Volume
39
Issue
21
First Page
1585
Last Page
1593
DOI
10.1002/jcc.25230
Abstract
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 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 MnMn 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.
Copyright Owner
Wiley Periodicals, Inc.
Copyright Date
2018
Language
en
File Format
application/pdf
Recommended Citation
Lutz‐Kappelman, Laura; Zhang, Yuemei; and Miller, Gordon J., "Magnetic ordering and metal‐atom site preference in tetragonal CrMnAs: Electronic correlation effects" (2018). Chemistry Publications. 1281.
https://lib.dr.iastate.edu/chem_pubs/1281
Comments
This is the peer-reviewed version of the following article: Lutz‐Kappelman, Laura, Yuemei Zhang, and Gordon J. Miller. "Magnetic ordering and metal‐atom site preference in tetragonal CrMnAs: Electronic correlation effects." Journal of Computational Chemistry 39, no. 21 (2018): 1585-1593, which has been published in final form at DOI: 10.1002/jcc.25230. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. Posted with permission.