TY  - JOUR
AU  - Garlatti, Elena
AU  - Chiesa, Alessandro
AU  - Bonfà, Pietro
AU  - Macaluso, Emilio
AU  - Onuorah, Ifeanyi J.
AU  - Parmar, Vijay S.
AU  - Ding, You-Song
AU  - Zheng, Yan-Zhen
AU  - Giansiracusa, Marcus J.
AU  - Reta, Daniel
AU  - Pavarini, Eva
AU  - Guidi, Tatiana
AU  - Mills, David P.
AU  - Chilton, Nicholas F.
AU  - Winpenny, Richard E. P.
AU  - Santini, Paolo
AU  - Carretta, Stefano
TI  - A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
JO  - The journal of physical chemistry letters
VL  - 12
IS  - 36
SN  - 1948-7185
CY  - Washington, DC
PB  - ACS
M1  - FZJ-2021-04431
SP  - 8826 - 8832
PY  - 2021
AB  - We discuss a cost-effective 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 physical 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 pinpoint ingredients for improving the performance of single-molecule magnets.
LB  - PUB:(DE-HGF)16
C6  - 34491740
UR  - <Go to ISI:>//WOS:000697334300017
DO  - DOI:10.1021/acs.jpclett.1c02367
UR  - https://juser.fz-juelich.de/record/902636
ER  -