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MA: Fachverband Magnetismus
MA 11: Computational Magnetism 1
MA 11.3: Talk
Monday, September 5, 2022, 15:30–15:45, H48
Calculation of magnetic properties using Green’s functions in the LAPW basis — •Henning Janssen1,2, Stefan Blügel1, Gustav Bihlmayer1, and Alexander Shick3 — 1Forschungszentrum Jülich, Jülich, Germany — 2RWTH, Aachen, Germany — 3Czech Academy of Sciences, Prague, Czech Republic
Green’s functions are a powerful tool for understanding responses and interactions, including the magnetic properties, in materials.
A method for calculating Green’s functions utilizing the Kramers-Kronig transformation is presented. The implementation of this method in the linearized augmented plane-wave basis, as implemented in the Fleur code [1], is especially suited for orbitals mainly localized inside the Muffin-tin regions around the atoms. These Green’s functions are used to calculate magnetic properties including the Heisenberg exchange constants Jij or the Dzyaloshinskii-Moriya Interaction (DMI) using force-theorem methods [2] and non-collinear torques. Results for these calculations are shown for bulk systems of iron and Co/Pt films.
The authors gratefully acknowledge the computing time granted by the JARA Vergabegremium and provided on the JARA Partition part of the supercomputer CLAIX at RWTH Aachen University.
[1]: www.flapw.de
[2]: A. I. Liechtenstein, et al. J. Magn. Magn. Mater. 67, 65 (1987)