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Magnetic ordering and metal-atom site preference in tetragonal CrMnAs: Electronic correlation effects
- Source :
- Journal of computational chemistry. 39(21)
- Publication Year :
- 2017
-
Abstract
- 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.
- Subjects :
- Materials science
Electronic correlation
Condensed matter physics
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Metal
Computational Mathematics
Tetragonal crystal system
visual_art
0103 physical sciences
Atom
visual_art.visual_art_medium
Condensed Matter::Strongly Correlated Electrons
Density functional theory
Magnetic interaction
010306 general physics
0210 nano-technology
Preference (economics)
Indirect exchange
Subjects
Details
- ISSN :
- 1096987X
- Volume :
- 39
- Issue :
- 21
- Database :
- OpenAIRE
- Journal :
- Journal of computational chemistry
- Accession number :
- edsair.doi.dedup.....077275fb9ad6f613819a118296406e4e