Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session Q61: Precision Many Body Physics III: Novel Quantum States
3:00 PM–6:00 PM,
Wednesday, March 8, 2023
Room: Room 418
Sponsoring
Unit:
DCOMP
Chair: Hansveer Singh, University of Massachusetts, Amherst
Abstract: Q61.00009 : Many-body Approach for XAS and XMCD Applied to Ferrites*
5:00 PM–5:12 PM
Presenter:
Felix Sorgenfrei
(Uppsala University)
Authors:
Felix Sorgenfrei
(Uppsala University)
Patrik Thunstrom
(Uppsala University)
Olle Eriksson
(Uppsala University)
Mebarek Alouani
(Universite' de Strasbourg)
Ab initio calculations have a hard time reproducing the 2p to 3d excitation, in particular for strongly correlated materials and significant influences due to the core-hole. In this work, a combination of density functional theory and multiplet ligand field theory is used to bridge this gap. For this, we calculate parameters from first principles and use them to construct a single-impurity Anderson model by projecting the local Hamiltonian and the hybridization function onto the 3d states. We apply this method among other things NiFe2O4, CoFe2O4 and Fe3O4 and find systematically good agreement with the experiment for both XAS and XMCD spectra.
*Financial support from Vetenskapsrådet, and the Knut and Alice Wallenberg foundation is acknowledged.Computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at NSC, partially funded by the Swedish Research Council.
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