Interplay of orbital selectivity and local environment in correlated materials: the case of metal-insulator transition in CaFeO<sub>3</sub>

ORAL

Abstract

Density Functional Theory (DFT) with Embedded Dynamical Mean Field Theory (eDMFT) is a very successful method in describing novel electronic states of matter where (I) Mott and metallic orbitals coexist (orbital-selective Mott state) (II) Mott, metallic and semi-metallic orbitals coexist (site-orbital-selective Mott state) and (III) Mott and band orbitals coexist (band-Mott state). Recently, forces for structural relaxations within the DFT+eDMFT have been developed, and the predictive power of the method for electronic-structural interplay at finite temperatures was demonstrated on correlated materials that have novel states with orbital and site selectivity, such as NdNiO3, LaMnO3, BiMnO3, TM2Mo3O8 (TM=Mn, Fe). Through the use of this method, we apply DFT+eDMFT to study the electronic-structural interplay at finite temperature, in order to describe the interplay between Mott, band and metallic-like orbitals and the local environment (characterized by the bond length and bond angle) in CaFeO3, as it goes through the metal to insulator transition.

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Presenters

  • Gheorghe Pascut

    • MANSiD Research Center, Stefan Cel Mare University (USV)

Authors

  • Gheorghe Pascut

    • MANSiD Research Center, Stefan Cel Mare University (USV)

  • Jennifer Coulter

    • Harvard University
    • Harvard
    • 1 John A. Paulson School of Engineering and Applied Sciences, Harvard University

  • Premala Chandra

    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Center for Materials Theory, Rutgers University

  • Karin M Rabe

    • Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University, New Brunswick

  • Kristjan Haule

    • Department of Physics & Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Rutgers University, New Brunswick
    • Rutgers Univeristy
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University
    • Rutgers University
    • Physics, Rutgers University
    • Physics & Astronomy, Rutgers University, New Brunswick, NJ, USA 08854