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发布时间：2019-03-11

论文类型：期刊论文

发表时间：2017-11-01

发表刊物：JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物：Scopus、PubMed、EI、SCIE

卷号：29

期号：43

页面范围：435802

ISSN号：0953-8984

关键字：magnetic anisotropy; metallocene; spin-orbit coupling

摘要：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.