Research Data for "An ab initio study of magnetic relaxation in a dysprosocenium single-molecule magnet"

Dataset

Description

The data includes optimised crystal structure and phonon data, spin-phonon couplings and magnetic relaxation rates for the dysprosocenium single-molecule magnet [DyCpttt2][B(C6F5)4]. These data allow us to calculate how the unpaired electron spins in the molecule interact with the phonon bath of the molecular crystal and consequently the timescales of spin-lattice relaxation as a function of temperature.
Date made available31 Jul 2024
PublisherUniversity of Manchester Figshare

Keywords

  • magnetism

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