Published September 8, 2021
| Version v1
Journal article
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A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
Creators
- Garlatti, Elena1
- Chiesa, Alessandro1
- Bonfà, Pietro1
- Macaluso, Emilio1
- Onuorah, Ifeanyi J.1
- Parmar, Vijay S.2
- Ding, You-Song3
- Zheng, Yan-Zhen3
- Giansiracusa, Marcus J.2
- Reta, Daniel2
- Pavarini, Eva4
- Guidi, Tatiana5
- Mills, David P.2
- Chilton, Nicholas F.2
- Winpenny, Richard E. P.2
- Santini, Paolo1
- Carretta, Stefano1
- 1. Università di Parma, Dipartimento di Scienze Matematiche, Fisiche e Informatiche, Parma, Italy
- 2. Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.
- 3. Frontier Institute of Science and Technology, Xi'an Jiaotong University, 710054 Xi'an, Shaanxi, China
- 4. Institute for Advanced Simulations, Forschungszentrum Juelich, 52428 Juelich, Germany and JARA High-Performance Computing, RWTH Aachen University, 52062 Aachen, Germany
- 5. ISIS Facility, Rutherford Appleton Laboratory, Didcot OX11 0QX, U.K.
Description
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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FATMOLS-UPR-Garlatti-JPhysChemLett2021.pdf
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