Systematics of spin crossovers across the RECoO3 family

ORAL

Abstract

We have investigated structural and electronic properties of rare-earth cobaltites (RECoO3) using ab initio DFT + U calculations. A structurally consistent and self-consistent Hubbard U treatment is shown to be essential for the proper description of strongly correlated cobalt-d electrons. We successfully capture the experimentally observed structural variations and explain the trend in the spin transition temperature in cobalt across the RE series. We believe that Hubbard U values presented in this study will allow further predictive studies of RE cobaltites.

*NSF/EAR 1319361, NSF/MRSEC DMR-0819885

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Authors

  • Mehmet Topsakal

    • Univ of Minn - Minneapolis

  • Chris Leighton

    • University of Minnesota
    • Univ of Minn - Minneapolis
    • Department of Chemical Engineering and Materials Science, University of Minnesota

  • Renata Wentzcovitch

    • University of Minnesota Twin cities
    • Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute,, U of MN -Twin cities, MN, USA
    • University of Minnesota
    • Department of Chemical Engineering and Materials Science, U of Minnesota, Twin Cities
    • Univ of Minn - Minneapolis