Berlin 2024 – scientific programme
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MA: Fachverband Magnetismus
MA 2: Computational Magnetism I
MA 2.10: Talk
Monday, March 18, 2024, 12:00–12:15, H 1058
Relativistic magnetic interactions from non-orthogonal basis sets — •Gabriel Martínez-Carracedo1, László Orószlány2, Amador García-Fuente1, László Szunyogh3, Ferrer Jaime1, László Udvardi3, and Bendegúz Nyári3 — 1Departamento de Física, Universidad de Oviedo, 33007 Oviedo, Spain — 2Department of Physics of Complex Systems, Eötvös Loránd University, 1117 Budapest, Hungary — 3Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, Mûegyetem rkp. 3., H-1111 Budapest, Hungary
We introduce a method using density functional theory to determine magnetic exchange interactions and on-site anisotropy tensors in extended Heisenberg spin models. Our approach, based on the Liechtenstein-Katsnelson-Antropov-Gubanov torque formalism, involves energy variations during infinitesimal rotations. Using a non-orthogonal basis set of pseudo-atomic orbitals in the Kohn-Sham Hamiltonian expansion, we demonstrate the method's accuracy and flexibility by computing tensors for magnetic nanostructures and two-dimensional magnets and results align well with the Korringa-Kohn-Rostoker Green's function method.
Keywords: exchange interaction; magnetic anisotropy; density functional theory; tight-binding model