The role of non-local correlations in the valence band spectra in NiO

ORAL

Abstract

As an archetypical strongly-correlated material, late-transition metal NiO has been attracted for number of decades. The interesting electronic properties of charge transfer insulator and low energy Zhang-Rice bound state are attributed to Ni 3d and O 2p hybridization along with strong Coulomb interactions of Ni 3d. However, the rich physics may still raise unclear physical properties in NiO. One example is the second peak from the Fermi level in X-ray photoemission spectra which is enhanced below Neel temperature. By Using recently developed LQSGW + DMFT along with charge self-consistent LDA+DMFT, we will discuss the role of non-local correlation in the formation of the second peak and their temperature dependence.

*This work was supported by the U.S Department of energy, Oce of Science, Basic Energy Sicences as a part of the Computational Materials Science Program.

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Presenters

  • Byungkyun Kang

    • Brookhaven National Laboratory

Authors

  • Byungkyun Kang

    • Brookhaven National Laboratory

  • Sangkook Choi

    • Brookhaven National Laboratory

  • Patrick Semon

    • Brookhaven National Laboratory

  • Andrey Kutepov

    • Brookhaven National Laboratory

  • Van Dam Hubertus

    • Brookhaven National Laboratory

  • Gabriel Kotliar

    • Rutgers University and Brookhaven National Laboratories
    • Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory
    • Rutgers University, New Brunswick
    • Brookhaven National Laboratory
    • Department of Physics, Rutgers University
    • Physics, Rutgers University
    • Rutgers University, New Jersey, USA
    • Physics and Astronomy Department, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, NJ