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.

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.

Copyright Owner

Wiley Periodicals, Inc.

Language

en

File Format

application/pdf

Published Version

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