Ushakov, A. V., Streltsov, S. V. and Khomskii, D. I. (2014). Orbital structure and magnetic ordering in stoichiometric and doped crednerite CuMnO2. Phys. Rev. B, 89 (2). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by ab initio band-structure calculations, which were performed within the GGA + U approximation. The exchange interaction parameters for the Heisenberg model within the Mn planes and between the Mn planes are estimated. We explain the observed in-plane magnetic structure by the dominant mechanism of the direct d-d exchange between neighboring Mn ions. The superexchange via O ions, with 90 degrees Mn-O-Mn bonds, plays a less important role for the in-plane exchange. The interlayer coupling is largely dominated by one exchange path between the half-filled 3z(2) - r(2) orbitals of Mn3+. The change of interlayer coupling from antiferromagnetic in pure CuMnO2 to ferromagnetic in doped material is also explained by our calculations.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Ushakov, A. V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Streltsov, S. V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Khomskii, D. I.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-448588
DOI: 10.1103/PhysRevB.89.024406
Journal or Publication Title: Phys. Rev. B
Volume: 89
Number: 2
Date: 2014
Publisher: AMER PHYSICAL SOC
Place of Publication: COLLEGE PK
ISSN: 2469-9969
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
ELECTRONIC-STRUCTURE; CRYSTALMultiple languages
Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed MatterMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/44858

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