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| 001 | 902636 | ||
| 005 | 20240625095040.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jpclett.1c02367 |2 doi |
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| 100 | 1 | _ | |a Garlatti, Elena |0 0000-0002-0370-0534 |b 0 |
| 245 | _ | _ | |a A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets |
| 260 | _ | _ | |a Washington, DC |c 2021 |b ACS |
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| 520 | _ | _ | |a 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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| 700 | 1 | _ | |a Carretta, Stefano |0 0000-0002-2536-1326 |b 16 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jpclett.1c02367 |g Vol. 12, no. 36, p. 8826 - 8832 |0 PERI:(DE-600)2522838-9 |n 36 |p 8826 - 8832 |t The journal of physical chemistry letters |v 12 |y 2021 |x 1948-7185 |
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