Electronic and optical properties of 3d-4d double perovskite Sr2VNbO6: a first-principles DFT+DMFT study

ORAL

Abstract

Double perovskite oxides (A2BB'O6) have drawn enormous interest due to their large variety of emergent properties. We use first-principles DFT+DMFT method to study the electronic and optical properties of Sr2VNbO6, which has both 3d (V) and 4d (Nb) electrons with varying degree of on-site interaction strengths. With both parent compounds SrVO3 and SrNbO3 shown to be promising transparent conductors on the opposite ends of the visible spectrum, we explore the optical properties of the ordered double perovskite Sr2VNbO6. We show that the electronegativity difference and the resulting possibility of charge transfer between the two transition metal cations affect the electronic structure and optical properties such as plasma frequency.

*The authors were supported by NSF DMREF program under the award NSF DMREF project DMREF-1629260.

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Presenters

  • Arpita Paul

    • University of Minnesota

Authors

  • Arpita Paul

    • University of Minnesota

  • Turan Birol

    • Department of Chemical Engineering and Material science, University of Minnesota
    • Chemical Engineering and Materials Science, University of Minnesota - Twin Cities
    • University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Department of Chemical Engineering and Materials Science, UNIVERSITY OF MINNESOTA