Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation

A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long <i>τ</i><s...

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Bibliographic Details

Published in:	Magnetochemistry
Main Authors:	Yu-Xi Wang, Yu-Fei Wang, Bing Yin
Format:	Article
Language:	English
Published:	MDPI AG 2025-01-01
Subjects:	single-molecule magnets ab initio calculation crystal field analysis axial bond angle
Online Access:	https://www.mdpi.com/2312-7481/11/1/3