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Calculated Drude weight and optical gap across the metal–insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

  • Samuel Domenech
  • Henrique Perin Martins
  • Eduardo Bonini Guedes
  • Rodrigo Jose Ochekoski Mossanek
  • Miguel AbbateEmail author
Regular Article
  • 53 Downloads

Abstract

We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3–CaVO3, to an antiferromagnetic insulator state in LaVO3–YVO3. The standard LDA and GGA approach to DFT fails to reproduce the observed band gap in the LaVO3–YVO3 insulating compounds. We show here that the use of the modified Becke-Johnson exchange potential in the calculation of the optical properties solves this problem. In particular, the optical conductivity of the metallic SrVO3–CaVO3 oxides exhibits a Drude contribution, whereas the insulating LaVO3–YVO3 materials reflects the opening of the optical gap. We also show that the calculated optical conductivity of these materials is in good agreement with previous experimental results.

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Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Samuel Domenech
    • 1
  • Henrique Perin Martins
    • 1
  • Eduardo Bonini Guedes
    • 1
    • 2
    • 3
  • Rodrigo Jose Ochekoski Mossanek
    • 1
  • Miguel Abbate
    • 1
    Email author
  1. 1.Departamento de Física, Universidade Federal do ParanáCuritibaBrazil
  2. 2.Present addresses: Institut de PhysiqueÉcole Polytechnique Fédérale de LausanneLausanneSwitzerland
  3. 3.Swiss Light SourcePaul Scherrer InstitutVilligenSwitzerland

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