Unraveling the Contributions to Spin-Lattice Relaxation in Kramers Single-Molecule Magnets.

ABSTRACT: The study of how spin interacts with lattice vibrations and relaxes to equilibrium provides unique insights into its chemical environment and the relation between electronic structure and molecular composition. Despite its importance for several disciplines, ranging from magnetic resonance to quantum technologies, a convincing interpretation of spin dynamics in crystals of magnetic molecules is still lacking due to the challenging experimental determination of the correct spin relaxation mechanism. We apply ab initio spin dynamics to a series of 12 coordination complexes of Co²⁺ and Dy³⁺ ions selected among ∼240 compounds that largely cover the literature on single-molecule magnets and well represent different regimes of spin relaxation. Simulations reveal that

SUBMITTER: Mondal S 

PROVIDER: S-EPMC9782788 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature