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.

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.; Guidi, T.; Mills, D. P.; Chilton, N. F.; Winpenny, R. E. P.; Santini, P.; Carretta, S.. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 12:36(2021), pp. 8826-8832. [10.1021/acs.jpclett.1c02367]

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.;Guidi T.;Santini P.;Carretta S.
2021

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.
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.; Guidi, T.; Mills, D. P.; Chilton, N. F.; Winpenny, R. E. P.; Santini, P.; Carretta, S.. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 12:36(2021), pp. 8826-8832. [10.1021/acs.jpclett.1c02367]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11381/2899980
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