Botana, A. S., Pardo, V., Baldomir, D., Ushakov, A. V. and Khomskii, D. I. (2011). Electronic structure of V4O7: Charge ordering, metal-insulator transition, and magnetism. Phys. Rev. B, 84 (11). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

The low- and high-temperature phases of V4O7 have been studied by ab initio calculations. At high temperature, all V atoms are electronically equivalent and the material is metallic. Charge and orbital ordering, associated with the distortions in the V pseudorutile chains, occur below the metal- insulator transition. Orbital ordering in the low- temperature phase, which is different in V3+ and V4+ chains, allows us to explain the distortion pattern in the insulating phase of V4O7. The in-chain magnetic couplings in the low-temperature phase turn out to be antiferromagnetic but are very different in the various V4+ and V3+ bonds. The V4+ dimers formed below the transition temperature form spin singlets, but V3+ ions, despite dimerization, apparently participate in magnetic ordering.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Botana, A. S.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Pardo, V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Baldomir, D.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Ushakov, A. V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Khomskii, D. I.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-488860
DOI: 10.1103/PhysRevB.84.115138
Journal or Publication Title: Phys. Rev. B
Volume: 84
Number: 11
Date: 2011
Publisher: AMER PHYSICAL SOC
Place of Publication: COLLEGE PK
ISSN: 2469-9969
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
CRYSTAL-STRUCTURE; MOTT-HUBBARD; LOCALIZATION; PEROVSKITES; VO2Multiple languages
Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed MatterMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/48886

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