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Prediction of huge magnetic anisotropies in 5d transition metallocenes
Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China..
Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China..
Soochow Univ, Coll Phys Optoelect & Energy, Suzhou 215006, Jiangsu, Peoples R China..
Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin Campus, Panjin 124221, Peoples R China..
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2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 43, 435802Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2017. Vol. 29, no 43, 435802
Keyword [en]
magnetic anisotropy, metallocene, spin-orbit coupling
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-336426DOI: 10.1088/1361-648X/aa8755ISI: 000411609900002PubMedID: 28825594OAI: oai:DiVA.org:uu-336426DiVA: diva2:1166536
Available from: 2017-12-15 Created: 2017-12-15 Last updated: 2017-12-15Bibliographically approved

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Ahuja, Rajeev

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