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Indexed by:期刊论文

Date of Publication:2017-11-01

Journal:JOURNAL OF PHYSICS-CONDENSED MATTER

Included Journals:SCIE、EI、PubMed、Scopus

Volume:29

Issue:43

Page Number:435802

ISSN No.:0953-8984

Key Words:magnetic anisotropy; metallocene; spin-orbit coupling

Abstract:The stability, electronic structure and non-collinear magnetic properties of a series of 5d metallocenes, namely, two cyclopentadienyl (Cp) rings sandwiched with a single 5d transition metal atom, are investigated. Our first-principles calculations reveal that Cp rings not only provide a suitable ligand environment for metal atoms, but also result in tunable magnetism depending on the transition metal element. Among them, HfCp2 and WCp2 show a high preference for the magnetization axis perpendicular to the Cp plane, with large magnetic anisotropy energies (MAEs) around 10 meV. We further consider triple decker metallocenes (M2Cp3), and find a huge MAE of above 60 meV in Ta2Cp3. The orbital energy split and shifts induced by composition change in metallocenes is mainly responsible for the significant MAE enhancement. By choosing a suitable crystal field for transition metal atoms, we pave a feasible pathway for designing promising building blocks of future magnetic storage devices.