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

12 Citations (Scopus)

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

Fingerprint

Metal insulator transition
Magnetism
Electronic structure
insulators
electronic structure
metals
orbitals
dimerization
Temperature
Magnetic couplings
transition temperature
dimers
Dimerization
Dimers
Superconducting transition temperature
Magnetization
atoms
Ions
ions
Atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Electronic structure of V4O7 : Charge ordering, metal-insulator transition, and magnetism. / Botana, A. S.; Pardo, V.; Baldomir, D.; Ushakov, A. V.; Khomskii, D. I.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 84, No. 11, 115138, 26.09.2011.

Research output: Contribution to journalArticle

@article{5263b937a91e43b2b4159664763e4d17,
title = "Electronic structure of V4O7: Charge ordering, metal-insulator transition, and magnetism",
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.",
author = "Botana, {A. S.} and V. Pardo and D. Baldomir and Ushakov, {A. V.} and Khomskii, {D. I.}",
year = "2011",
month = "9",
day = "26",
doi = "10.1103/PhysRevB.84.115138",
language = "English (US)",
volume = "84",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "11",

}

TY - JOUR

T1 - Electronic structure of V4O7

T2 - Charge ordering, metal-insulator transition, and magnetism

AU - Botana, A. S.

AU - Pardo, V.

AU - Baldomir, D.

AU - Ushakov, A. V.

AU - Khomskii, D. I.

PY - 2011/9/26

Y1 - 2011/9/26

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=80053584014&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80053584014&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.84.115138

DO - 10.1103/PhysRevB.84.115138

M3 - Article

AN - SCOPUS:80053584014

VL - 84

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 11

M1 - 115138

ER -