Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 37: Development of Calculation Methods I
MM 37.5: Vortrag
Donnerstag, 12. März 2026, 16:45–17:00, SCH/A315
Probing the influence of core-hole and atomic multiplets in the final states on L2,3 edges for high-throughput studies — •Prathibha Chandrashekhar, Felix Sorgenfrei, Patrik Thunström, Olle Eriksson, and Heike C. Herper — Department of Physics and Astronomy, Uppsala University
Core level spectroscopy like X-ray absorption spectroscopy and the corresponding X-ray magnetic circular dichroic signals are powerful tools to study a wide variety of element specific properties in materials. In this work, we use ab initio density functional theory (as implemented in RSPt1) with multiplet ligand field theory to simulate the spectra by constructing and solving the single impurity Anderson model. We simulate the L2,3 edges of transition metals in Heusler alloys, aiming to explore the suitability of the method for future high throughput studies, we look at CoFeMnSi and Ni2MnGa as our initial test cases. These alloys have been extensively studied for their fascinating tunable electronic and magnetic properties which find applications in spin resolved conductance devices, magnetocalorics and spintronics. We test the influence of Slater-Condon parameters on the spectra. We show that the final state effects are crucial in observing the fine structure and the branching ratio between the edges. This work is funded by Horizon Europe MSCA Doctoral Network grant n.101073486, EUSpecLab, funded by European Union. [1] RSPt, Relativistic Spin Polarized Toolkit (2017).
Keywords: X-ray absorption spectroscopy; High-throughput; Heusler alloys; Single Impurity Anderson Model; Ab initio