Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 17: Poster Session: Correlated Electrons 1

TT 17.27: Poster

Montag, 1. April 2019, 15:00–18:30, Poster D

LDA+DMFT Approach to Resonant Inelastic X-Ray Scattering in Correlated Materials — •Mathias Winder¹, Atsushi Hariki¹, and Jan Kuneš^1,2 — ¹Institute for Solid State Physics, TU Wien, 1040 Vienna, Austria — ²Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic

We present a computational study of L-edge resonant inelastic x-ray scattering (RIXS) in 3d transition-metal (TM) oxides: NiO; RNiO₃; Fe₂O₃; LaCuO₃ and NaCuO₂ [1], where we employ a theoretical approach based on local density approximation and dynamical mean-field theory (DMFT). We use the Anderson impurity model (AIM) with DMFT hybridization function extended by inclusion of core orbitals. This approach enables us to describe both localized (d-d) and delocalized (unbound electron-hole pair) excitations in the RIXS spectra. We discuss the relationship of correlated 3d bands and fluorescencelike feature in the RIXS spectra. Our calculated results reproduce the experimental data well and RIXS can be used as a tool to study material-specific hybridization between x-ray excited TM ion and low-energy states.
A. Hariki, M. Winder, J. Kuneš, Phys. Rev. Lett. 121, 126403 (2018)