Numerical study of photon spectroscopies for transition-metal oxides and complexes

ORAL

Abstract

X-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) have become important techniques for understanding low-energy excitations in transition-metal oxides and electronic transitions transition-metal complexes. A theoretical understanding of these photon spectroscopies for such correlated systems has remained a challenge, especially for understanding momentum dependence and photon-polarization. Here we present the charge transfer full atom multiplet method using exact diagonalization technique for material-specific XAS and RIXS calculations with only minimum adjustable parameters. A few examples such as bulk NiO and molecular Ferrocyanide will be presented and compared with experiments.

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Presenters

  • Chunjing Jia

    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory
    • SLAC National Accelerator Laboratory
    • SIMIS, Stanford University
    • SLAC - Natl Accelerator Lab
    • Stanford University
    • Stanford Univ

Authors

  • Chunjing Jia

    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory
    • SLAC National Accelerator Laboratory
    • SIMIS, Stanford University
    • SLAC - Natl Accelerator Lab
    • Stanford University
    • Stanford Univ

  • Ilkyu Lee

    • SLAC - Natl Accelerator Lab
    • Stanford Univ

  • Brian Moritz

    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory
    • SLAC - Natl Accelerator Lab
    • SLAC and Stanford University
    • SLAC National Accelerator Laboratory
    • Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory
    • SIMIS, Stanford University
    • Physics, Stanford University
    • Stanford Univ
    • SIMES, SLAC and Stanford University

  • Thomas Devereaux

    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory
    • Stanford Univ
    • SLAC and Stanford University
    • SLAC National Accelerator Laboratory
    • SLAC - Natl Accelerator Lab
    • Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory
    • Stanford University
    • SIMIS, Stanford University
    • Physics, Stanford University
    • SLAC National Lab and Stanford University
    • SIMES, SLAC and Stanford University