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Electronic-structural interplay in correlated materials with site- and orbital- selective Mott states: an embedded dynamical mean field theory perspective

ORAL

Abstract

Over the last decade, by using the Density Functional Theory (DFT) with Embedded Dynamical Mean Field Theory (eDMFT), it has been shown that novel electronic states with site- and orbital-selectivity exist at finite temperatures in correlated oxides materials such as CaFeO3, NdNiO3, LaMnO3, BiMnO3, TM2Mo3O8 (TM=Mn, Fe, Co, Ni, Zn). The recent development of forces for structural relaxations within the DFT+eDMFT opens a new avenue for the study of the method's predictive powers for the electronic-structural interplay at finite temperatures in correlated materials. In this talk we will discuss about the predictive powers of the DFT+eDMFT for the electronic-structural interplay for novel electronic states of matter in the materials mentioned above, 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 (site-orbital-selective Mott state).

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Presenters

  • Gheorghe Pascut

    MANSID, MANSiD Research Center, Stefan Cel Mare University, MANSiD Research Center and Faculty of Forestry, Stefan Cel Mare University (USV), Suceava 720229, Romania, MANSiD Research Center and Faculty of Forestry, Applied Ecology Laboratory, Stefan Cel Mare University (USV), MANSiD Research Center, Stefan Cel Mare University (USV)

Authors

  • Gheorghe Pascut

    MANSID, MANSiD Research Center, Stefan Cel Mare University, MANSiD Research Center and Faculty of Forestry, Stefan Cel Mare University (USV), Suceava 720229, Romania, MANSiD Research Center and Faculty of Forestry, Applied Ecology Laboratory, Stefan Cel Mare University (USV), MANSiD Research Center, Stefan Cel Mare University (USV)

  • Jennifer B Coulter

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

  • Premala Chandra

    Rutgers University, Dept. of Physics and Astronomy, Rutgers University, New Brunswick

  • Karin M Rabe

    Rutgers University, New Brunswick, Rutgers, The State University of New Jersey, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

  • Kristjan Haule

    Rutgers University, New Brunswick, Physics & Astronomy, Rutgers University, Piscataway, NJ 08854, USA, Department of Physics and Astronomy, Rutgers University, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers, The State University of New Jersey