Electronic structure of V4O7: Charge ordering, metal-insulator transition, and magnetism

A. S. Botana, V. Pardo, D. Baldomir, A. V. Ushakov, D. I. Khomskii

Research output: Contribution to journalArticle

13 Scopus citations

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 V 4O7. 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.

Original languageEnglish (US)
Article number115138
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number11
DOIs
StatePublished - Sep 26 2011
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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