Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 29: Poster II
MM 29.7: Poster
Dienstag, 19. März 2024, 17:00–19:00, Poster B
RIXS at the Oxygen K-Edge of Manganites — •Lukas Rump1,2, Sreeju Sreekantan Nair Lalithambika3, Simone Techert1,3, Christian Jooss1, and Peter E. Blöchl1,2 — 1Georg-August-Universität Göttingen — 2Clausthal University of Technology — 3Deutsches Elektronen-Synchrotron DESY, Hamburg
Resonant Inclastic X-ray Scattering (RIXS) provides element specific information on both occupied and unoccupied states, and on two-particle excitations of the material. This spectroscopy technique correlates the emitted photons with the incident X-ray photons. Recent improvements in synchrotron radiation sources provide an energy resolution which allows for a detailed comparison with calculated spectra. In view of ongoing experimental investigations related to the oxygen evolution reaction in manganites we performed ab-initio first-principles calculations to explore the correlation of RIXS spectra with chemical processes.
We performed density-functional calculations of the manganite La0.6Sr0.4MnO3. Calculated oxygen K-edge RIXS spectra yield good agreement with the high-resolution experimental results. The Mn-d orbitals are accessible to oxygen K-edge RIXS because of the delocalisation of Mn-d orbitals to the neighbouring oxygen sites. RIXS can be divided into direct and indirect processes. Direct processes can be described by the one-particle density of states. This enables the identification of experimental features originating from more intricate behaviour, such as core-hole interactions or additional excitation in the material.
Keywords: RIXS; ab-initio; manganites; oxygen evolution reaction; density-functional calculation