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MA: Fachverband Magnetismus
MA 3: Ultrafast Magnetization Effects I
MA 3.10: Vortrag
Montag, 18. März 2024, 12:15–12:30, H 2013
Coupled spin-lattice dynamics from electronic structure — Ramon Cardias1, Simon Streib2, Zhiwei Lu3, Manuel Pereiro2, Anders Bergman2, Erik Sjöqvist2, Cyrille Barreteau4, Anna Delin3,2, Olle Eriksson2, and •Danny Thonig5,2 — 1Universidade Federal Fluminense, Brazil — 2University Uppsala, Uppsala — 3KTH Royal Institute of Technology, Sweden — 4Université Paris-Saclay, France — 5Örebro University, Sweden
The interplay between spin and lattice degrees of freedom is important for a wide range of applications in, e.g., sustainable materials research or in ultrafast dynamics [1]. The here often used low-order parameterised energy description, however, is recently discussed to fail in particular at finite temperature [2].
We developed [3] a method that performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged self-consistent electronic structure at every time step. By doing so, this method, implemented in Cahmd [4], allows us to explore limits of a given spin-lattice Hamiltonian.
We demonstrate how the dynamics of spin and lattice is strongly influenced by each other on the application to low-dimensional systems. For instance, we observed that a disordered magnetic configuration is able the induce significant lattice distortions.
[1] Phys. Rev. Lett. 76, 4250 (1996); Phys. Rev. B 95, 014431 (2017).
[2] Sci. Rep. 10, 20339 (2020); Comp. Mat. Sci. 44, 888 (2009) [3] arXiv:2311.00765 [4] available at https://cahmd.gitlab.io/cahmdweb/.
Keywords: Spin-lattice dynamics; Tight-Binding; Ultrafast; Low-dimensional systems