Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MA: Fachverband Magnetismus

MA 2: Computational Magnetism I

MA 2.10: Vortrag

Montag, 18. März 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