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Magnetic Anisotropy in Divalent Lanthanide Compounds
Author(s) -
Zhang Weibing,
Muhtadi Almas,
Iwahara Naoya,
Ungur Liviu,
Chibotaru Liviu F.
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202003399
Subject(s) - lanthanide , dysprosium , magnetization , terbium , ab initio quantum chemistry methods , magnetic anisotropy , anisotropy , chemistry , holmium , ab initio , molecule , crystallography , divalent , magnet , materials science , condensed matter physics , inorganic chemistry , ion , magnetic field , physics , laser , organic chemistry , quantum mechanics , optics
Abstract Complexes of trivalent lanthanides (Ln) are known to possess strong magnetic anisotropy, which enables them to be efficient single‐molecule magnets. High‐level ab initio calculations are reported for [LnO] (where Ln is terbium (Tb), dysprosium (Dy), or holmium (Ho)), which show that divalent lanthanides can exhibit equally strong magnetic anisotropy and magnetization blocking barriers. In particular, detailed calculations predict a multilevel magnetization blocking barrier exceeding 3000 K for a [DyO] complex deposited on a hexagonal boron nitride (h‐BN) surface, bringing the expected performance of single‐molecule magnets to a qualitatively new level compared to the current state‐of‐the art complexes.