%0 Journal Article
%A Garlatti, Elena
%A Chiesa, Alessandro
%A Bonfà, Pietro
%A Macaluso, Emilio
%A Onuorah, Ifeanyi J.
%A Parmar, Vijay S.
%A Ding, You-Song
%A Zheng, Yan-Zhen
%A Giansiracusa, Marcus J.
%A Reta, Daniel
%A Pavarini, Eva
%A Guidi, Tatiana
%A Mills, David P.
%A Chilton, Nicholas F.
%A Winpenny, Richard E. P.
%A Santini, Paolo
%A Carretta, Stefano
%T A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
%J The journal of physical chemistry letters
%V 12
%N 36
%@ 1948-7185
%C Washington, DC
%I ACS
%M FZJ-2021-04431
%P 8826 - 8832
%D 2021
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 34491740
%U <Go to ISI:>//WOS:000697334300017
%R 10.1021/acs.jpclett.1c02367
%U https://juser.fz-juelich.de/record/902636