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
Full text not available from this repository.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 | ||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||
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URI: | http://kups.ub.uni-koeln.de/id/eprint/48886 |
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