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A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets.

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.

SUBMITTER: Garlatti E

PROVIDER: S-EPMC8450932 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets.

Garlatti Elena E Chiesa Alessandro A Bonfà Pietro P Macaluso Emilio E Onuorah Ifeanyi J IJ Parmar Vijay S VS Ding You-Song YS Zheng Yan-Zhen YZ Giansiracusa Marcus J MJ Reta Daniel D Pavarini Eva E Guidi Tatiana T Mills David P DP Chilton Nicholas F NF Winpenny Richard E P REP Santini Paolo P Carretta Stefano S

The journal of physical chemistry letters 20210907 36

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 ...[more]

PMID: 34491740

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