Dresden 2020 – scientific programme
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MA: Fachverband Magnetismus
MA 1: Computational Magnetism I
MA 1.7: Talk
Monday, March 16, 2020, 11:15–11:30, HSZ 04
Robust first-principles scheme for extracting exchange interactions from full-potential electronic structure calculations — •Vladislav Borisov1, Yaroslav O. Kvashnin1, Patrik Thunström1, Anders Bergman1, Anna Delin3, Manuel Pereiro1, Erik Sjöqvist1, Danny Thonig2, and Olle Eriksson1,2 — 1Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden — 2School of Science and Technology, Örebro University, 70182 Örebro, Sweden — 3Department of Applied Physics, School of Engineering Sciences, KTH, Kista, Sweden
The design and optimization of magnetic materials can be done efficiently using first-principles electronic structure methods that allow to determine the microscopic mechanisms behind exchange interactions, which drive a particular magnetic behavior. The critical part of this approach is the mapping of the original electronic system onto a Heisenberg spin model. This requires the definition of a local projection for each magnetic atom, which may influence the calculated exchange interactions. In order to circumvent this problem, we propose a robust projection scheme within the RSPt full-potential electronic structure code for a reliable calculation of the magnetic exchange and demonstrate its performance for a few representative systems, including 3d and 4f metals, AFM insulators and low-dimensional systems. In the latter case, the inversion-symmetry breaking and spin-orbit coupling give rise to non-collinear magnetic textures, due to the Dzyaloshinskii-Moriya or higher-order interactions that can be analyzed using the proposed formalism.