Abstract
We discuss a cost-eective approach to understand magnetic relaxation in the new
generation of rare-earth single-molecule magnets. It combines ab-initio calculations of
the crystal field parameters, of the magneto-elastic coupling with local modes and of the
phonon density of states with fitting of only three microscopic parameters. Although
much less demanding than a fully ab-initio approach, the method gives important phys-
ical insights into the origin of the observed relaxation. By applying it to high-anisotropy
compounds with very different relaxation, we demonstrate the power of the approach
and we pinpoint ingredients for improving the performance of single-molecule magnets.
generation of rare-earth single-molecule magnets. It combines ab-initio calculations of
the crystal field parameters, of the magneto-elastic coupling with local modes and of the
phonon density of states with fitting of only three microscopic parameters. Although
much less demanding than a fully ab-initio approach, the method gives important phys-
ical insights into the origin of the observed relaxation. By applying it to high-anisotropy
compounds with very different relaxation, we demonstrate the power of the approach
and we pinpoint ingredients for improving the performance of single-molecule magnets.
| Original language | English |
|---|---|
| Journal | Journal of Physical Chemistry Letters |
| Publication status | Published - 2021 |