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O: Fachverband Oberflächenphysik
O 38: Poster: Electronic Structure Theory
O 38.3: Poster
Tuesday, March 19, 2024, 18:00–20:00, Poster D
Simulation of time-resolved RIXS spectra of laser-excited La2CuO4 based on multiplet ligand-field theory using Wannier orbitals — •Nils Brouwer1, Maurits W. Haverkort2, Sina Shokri2, and Alexander I. Lichtenstein1,3 — 1European X-Ray Free-Electron Laser Facility, Holzkoppel 4, 22869 Schenefeld, Germany — 2Institute for Theoretical Physics, Heidelberg University, Philosophenweg 19, 69120 Heidelberg, Germany — 3Institute of Theoretical Physics, University of Hamburg, Notkestraße 9-11, 22607 Hamburg, Germany
Recent advancements in X-ray free electron laser science allow for the measurement of resonant inelastic X-ray scattering (RIXS) spectra of optically excited materials on the femtosecond time scale. Naturally, these advancements pose increasing challenges for theory to follow up with reasonable accuracy. This is especially true for highly correlated materials like La2CuO4, which often display very interesting functional properties.
In this work, following the method presented in reference [1], we apply multiplet ligand-field theory on a single site copper cluster and a multi-site copper cluster. Both clusters are parametrized by all electron DFT calculations of La2CuO4 using Wannier orbitals. Then, we calculate the time evolution of the laser-excited state of the cluster using the Krylov basis. Finally, we present RIXS spectra based on the time evolution of the laser-excited state.
[1]Phys. Rev. B 85, 165113 (2012)
Keywords: electronic structure theory; resonant inelastic X-ray scattering; multiplet ligand field theory; La2CuO4; time-dependent