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

作者信息

Garlatti Elena, Chiesa Alessandro, Bonfà Pietro, Macaluso Emilio, Onuorah Ifeanyi J, Parmar Vijay S, Ding You-Song, Zheng Yan-Zhen, Giansiracusa Marcus J, Reta Daniel, Pavarini Eva, Guidi Tatiana, Mills David P, Chilton Nicholas F, Winpenny Richard E P, Santini Paolo, Carretta Stefano

机构信息

Universitá di Parma, Dipartimento di Scienze Matematiche, Fisiche e Informatiche, 43124 Parma, Italy.

UdR Parma, INSTM, I-43124 Parma, Italy.

出版信息

J Phys Chem Lett. 2021 Sep 16;12(36):8826-8832. doi: 10.1021/acs.jpclett.1c02367. Epub 2021 Sep 7.

DOI:10.1021/acs.jpclett.1c02367
PMID:34491740
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8450932/
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.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/9ca72fdf1b67/jz1c02367_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/d9187ed4e49a/jz1c02367_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/0cfbd37fb367/jz1c02367_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/9ca72fdf1b67/jz1c02367_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/d9187ed4e49a/jz1c02367_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/0cfbd37fb367/jz1c02367_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/216d/8450932/9ca72fdf1b67/jz1c02367_0003.jpg

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Air-Stable Chiral Single-Molecule Magnets with Record Anisotropy Barrier Exceeding 1800 K.具有超过1800 K的创纪录各向异性势垒的空气稳定手性单分子磁体。
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Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets.
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