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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