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SYES: Symposium Electronic Structure Theory for Quantum Technology: From Complex Magnetism to Topological Superconductors and Spintronics

SYES 1: Electronic Structure Theory for Quantum Technology

SYES 1.5: Invited Talk

Friday, March 21, 2025, 11:45–12:15, H1

Spin-phonon and magnon-phonon interactions from first principles — •Marco Bernardi — Caltech

Electron-phonon interactions have become a major research focus in first-principles electronic structure calculations. This talk discusses our recent efforts to include the spin degree of freedom in this framework.

First, I will present precise predictions of spin-phonon interactions and electron spin relaxation using a new approach that unifies the description of spin-flip and precession mechanisms. Second, I will describe an approach to compute magnon-phonon interactions and the associated magnon relaxation times and mean-free paths, focusing on results for 2D ferromagnetic materials. Our calculations shed light on which phonon modes couple more strongly with free spins and magnons and limit their transport, providing valuable microscopic insight for applications in spintronics and spin-based quantum technologies.

To conclude, I will highlight new frontiers of this research, including data-driven compression of electron-phonon and spin-phonon interactions and extending these methods to the strong spin-phonon coupling regime. Advances in the Perturbo code enabling these calculations will also be discussed.

Keywords: Electron-phonon; Spin-phonon; Magnons; First principles; Spintronics