Journal Article

FZJ-2021-04431

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets

Garlatti, E. ; Chiesa, A. ; Bonfà, P. ; Macaluso, E. ; Onuorah, I. J. ; Parmar, V. S. ; Ding, Y.-S. ; Zheng, Y.-Z. ; Giansiracusa, M. J. ; Reta, D. ; Pavarini, E.FZJ* ; Guidi, T. ; Mills, D. P. ; Chilton, N. F. ; Winpenny, R. E. P. ; Santini, P. ; Carretta, S. (Corresponding author)

2021
ACS Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/29085  doi:10.1021/acs.jpclett.1c02367

Abstract: 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.

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Contributing Institute(s):

1. Theoretische Nanoelektronik (IAS-3)

Research Program(s):

1. 5215 - Towards Quantum and Neuromorphic Computing Functionalities (POF4-521) (POF4-521)

Appears in the scientific report 2021

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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