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