Regensburg 2022 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 38: Electron Theory of Magnetism and Correlations
MA 38.1: Vortrag
Freitag, 9. September 2022, 09:30–09:45, H43
Magnetic torque and DMI-like spin-lattice-coupling parameters from first principles — •S. Mankovsky1, H. Lange1, S. Polesya1, M. Weissenhofer2, U. Nowak2, and H. Ebert1 — 1Dept. Chemistry, LMU Munich, D-81377 Munich, Germany — 2Fachbereich Physik, Uni. Konstanz, 78457 Konstanz, Germany
Magneto-elastic couplings can play a crucial role both for ground state magnetic properties of materials giving rise to modified forms of the magnetic ground state accompanied by a spontaneous lattice deformation, as well as for spin-lattice dynamics, e.g. having a leading role for Gilbert damping in insulators.
As the magneto-elastic properties are fully determined by the electronic structure, the corresponding spin-lattice coupling (SLC) parameters can be calculated at a first-principles level. Aiming at that, we start with the phenomenological atomistic spin-lattice Hamiltonian which can be seen as an extension of the standard Heisenberg spin Hamiltonian. Focusing on the SOC-driven SLC effects, we discuss the torque on the magnetic moment as well as the modification of the Dzyaloshinskii-Moriya interaction (DMI) induced by an atomic displacement, giving access to corresponding SLC parameters. The expressions for these SLC parameters have been worked out based on the fully-relativistic KKR Green functions formalism. Corresponding calculations have been done for different two-dimensional and three-dimensional systems. Their properties as well as possible impact on the magnetic structure are discussed in comparison with the ordinary MCA and DMI parameters.