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Research data for "Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids"

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posted on 2024-02-23, 00:10 authored by Nicholas ChiltonNicholas Chilton

This dataset contains the optimised crystalline geometry of [Dy(bbpen)Br], the phonon spectra obtained using a 2x2x1 supercell, the third-order force constants, the ab-initio calculated phonon lifetimes, and the magnetic relaxation rate calculations. These data allow us to understand the influence of phonon-phonon scattering on phonon linewidth, and how this influences magnetic relaxation.

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