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Prediction of huge ...
Prediction of huge magnetic anisotropies in 5d transition metallocenes
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- Wang, Peng (författare)
- Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China.
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- Jiang, Xue (författare)
- Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China.
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- Hu, Jun (författare)
- Soochow Univ, Coll Phys Optoelect & Energy, Suzhou 215006, Jiangsu, Peoples R China.
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- Huang, Xiaoming (författare)
- Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin Campus, Panjin 124221, Peoples R China.
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- Zhao, Jijun (författare)
- Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China.
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Materialvetenskap,Department of Physics and Astronomy, Box 516, Uppsala University, Uppsala 75123, Sweden,Materialteori,Royal Inst Technol, Dept Mat & Engn, S-10044 Stockholm, Sweden
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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. (creator_code:org_t)
- IOP PUBLISHING LTD, 2017
- 2017
- Engelska.
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Ingår i: Journal of Physics. - : IOP PUBLISHING LTD. - 0953-8984 .- 1361-648X. ; 29:43
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- magnetic anisotropy
- metallocene
- spin-orbit coupling
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- ref (ämneskategori)
- art (ämneskategori)
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