A Complete Ab Initio View of Orbach and Raman Spin-Lattice Relaxation in a Dysprosium Coordination Compound.

ABSTRACT: The unique electronic and magnetic properties of lanthanide molecular complexes place them at the forefront of the race toward high-temperature single-molecule magnets and magnetic quantum bits. The design of compounds of this class has so far being almost exclusively driven by static crystal field considerations, with an emphasis on increasing the magnetic anisotropy barrier. Now that this guideline has reached its maximum potential, a deeper understanding of spin-phonon relaxation mechanisms presents itself as key in order to drive synthetic chemistry beyond simple intuition. In this work, we compute relaxation times fully ab initio and unveil the nature of all spin-phonon relaxation mechanisms, namely Orbach and Raman pathways, in a prototypical Dy single-molecule magnet. Computa

SUBMITTER: Briganti M 

PROVIDER: S-EPMC8414553 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature