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O: Fachverband Oberflächenphysik
O 7: 2D Materials: Electronic structure, excitations, etc. I (joint session O/HL/TT)
O 7.2: Vortrag
Montag, 9. März 2026, 11:00–11:15, TRE/MATH
Ab initio modeling of magnons and magnon-phonon coupling in 2D magnetic materials — Ali Esquembre-Kucukalic11, Khoa Le2, Hsiao-Yi Chen3, Ivan Maliyov2, Jin-Jian Zhou4, Davide Sangalli5, and •Alejandro Molina-Sánchez1 — 1ICMUV, University of Valencia, Valencia, Spain — 2CALTECH, California, USA — 3Tohoku University, Japan — 4Beijing Institute of Technology, Beijing, China — 5ISM-CNR, Roma, Italy
Understanding spin-wave excitations in two-dimensional magnetic materials is essential for advancing spintronic and quantum information technologies. Chromium trihalides and related 2D magnets provide a platform where the choice of halide influences on the magnetic behavior, yet its impact on magnon properties is not completely understood. We present first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the Bethe-Salpeter equation (BSE), resolving key features such as the topological gap at the Dirac point. The BSE analysis reveals that magnons originate from electronic transitions spanning a wider energy range than excitons, offering new insight magnon character and enabling the extraction of Heisenberg exchange parameters. Building on this framework, we develop an ab initio description of mag-ph coupling by deriving BSE-based mag-ph interaction matrices and applying them to monolayer CrI3 and hydrogenated graphene. We show that mag-ph and electron-phonon couplings differ markedly, identifying specific phonon modes that dominate magnon scattering.
Keywords: 2D magnetic materials; magnons; magnon-phonon