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MA: Fachverband Magnetismus
MA 7: Computational Magnetism
MA 7.6: Talk
Monday, March 27, 2023, 16:15–16:30, HSZ 02
Efficient calculation of exchange interactions in magnetic materials — •Tae Yun Kim1,2,3 and Cheol-Hwan Park1,2,3 — 1Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea — 2Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea — 3Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea
Accurate description of the total energy of a magnetic system as a function of the local magnetic moments has always been a matter of importance, since it allows one to access the relevant low-energy excitation of the system, i.e. the magnon, which governs the low-temperature thermodynamics and remains important even at temperatures as high as the Curie temperature [1]. In this contribution, I will talk about an efficient way of calculating exchange interactions based on a constrained density functional theory method that captures accurately the magnetic total energy surface. As a concrete example, our ab-initio results on a magnetic system with substantial Dzyaloshinskii-Moriya interactions will be presented and be compared with that reported from previous studies to confirm the validity of our scheme.
[1] S. V. Halilov et al., Phys. Rev. B 58, 293 (1998)