Universität zu Köln

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:	Creators Email ORCID ORCID Put Code Ushakov, A. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Streltsov, S. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
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:	Keywords Language ELECTRONIC-STRUCTURE; CRYSTAL Multiple languages Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/44858