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Streltsov, Sergey V. and Khomskii, Daniel I. (2014). Jahn-Teller distortion and charge, orbital, and magnetic order in NaMn7O12. Phys. Rev. B, 89 (20). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

With the use of band structure calculations we demonstrate that previously reported [A. Prodi et al., Nat. Mater. 3, 48 (2004)] experimental crystal and magnetic structures for NaMn7O12 are inconsistent with each other. The optimization of the crystal lattice allows us to predict another crystal structure for the low temperature phase, which is qualitatively different from the one presented before. The AFM-CE type of magnetic order stabilizes the structure with elongated, not compressed, MnB3+O6 octahedra, excluding NaMn7O12 from the list of anomalous Jahn-Teller systems. The orbital correlations were shown to exist even in the cubic phase, while the charge order appears only in the low temperature distorted phase.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Streltsov, Sergey V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, Daniel I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-437728
DOI:	10.1103/PhysRevB.89.201115
Journal or Publication Title:	Phys. Rev. B
Volume:	89
Number:	20
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 Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/43772