Electronic correlations in vanadium chalcogenides: BaV Se3 versus BaV S3

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Autor/in:
Erscheinungsjahr:
2010
Medientyp:
Text
Schlagworte:
  • Chalcogenides
  • Perovskite
  • Band gap
  • Superconductivity
  • Thermoelectricity
  • Chalcogenides
  • Perovskite
  • Band gap
  • Superconductivity
  • Thermoelectricity
Beschreibung:
  • Albeit structurally and electronically very similar, at low temperature the quasi-one-dimensional vanadium sulfide BaV S3 shows a metal-to-insulator transition via the appearance of a charge-density-wave state, while BaV Se3 apparently remains metallic down to zero temperature. This different behavior upon cooling is studied by means of density functional theory and its combination with the dynamical mean-field theory and the rotationally invariant slave-boson method. We reveal several subtle differences between these chalcogenides that provide indications for the deviant behavior of BaV Se3 at low temperature. In this regard, a smaller Hubbard U in line with an increased relevance of the Hund's exchange J plays a vital role. © 2010 IOP Publishing Ltd.
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  • info:eu-repo/semantics/restrictedAccess
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Forschungsinformationssystem der UHH
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oai:www.edit.fis.uni-hamburg.de:publications/a94db9f8-d1df-4c2c-a98c-136916b85456