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The CeFe11Ti perman...
The CeFe11Ti permanent magnet : a closer look at the microstructure of the compound
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- Martinez-Casado, R. (author)
- Univ Complutense Madrid, Fac Phys Sci, Dept Mat Phys, E-28040 Madrid, Spain;Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy
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- Dasmahapatra, A. (author)
- Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy
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- Sgroi, M. F. (author)
- Ctr Ric FIAT, Str Torino 50, I-10043 Orbassano, TO, Italy
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- Romero-Muniz, C. (author)
- Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain
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- Herper, Heike C. (author)
- Uppsala universitet,Materialteori
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- Vekilova, Olga Yu. (author)
- Uppsala universitet,Materialteori
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- Ferrari, A. M. (author)
- Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy;Univ Turin, Ctr Excellence, NIS, Turin, Italy
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- Pullini, D. (author)
- Ctr Ric FIAT, Str Torino 50, I-10043 Orbassano, TO, Italy
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- Desmarais, J. (author)
- Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy
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- Maschio, L. (author)
- Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy;Univ Turin, Ctr Excellence, NIS, Turin, Italy
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(creator_code:org_t)
- IOP PUBLISHING LTD, 2019
- 2019
- English.
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In: Journal of Physics. - : IOP PUBLISHING LTD. - 0953-8984 .- 1361-648X. ; 31:50
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- High-performance permanent magnets (PM) are compounds with outstanding intrinsic magnetic properties. Most PMs are obtained from a favorable combination of rare earth metals (RE = Nd, Pr, Ce) with transition metals (TM = Fe, Co). Amongst them, CeFe11Ti claims considerable attention due to its large Curie temperature, saturation magnetization, and significant magnetocrystalline anisotropic energy. CeFe11Ti has several potential applications, in particular, in the development of electric motors for future automatic electrification. In this work, we shed some light on the mictrostructure of this compound by performing periodic hybrid-exchange density functional theory (DFT) calculations. We use a combined approach of atom-centered local orbitals, plane waves and full-potential linear muffin-tin orbital (LMTO) for our computations. The electronic configuration of the atoms involved in different steps of formation of the crystal structure of CeFe11Ti gives an explanation on the effect of Ce and Ti on its magnetic properties. While Ti stabilizes the structure, atomic orbitals of Ce hybridizes with Fe atomic orbitals to a significant extent and alters the electronic bands. Our calculations confirm a valence of 3(+) for Ce, which has been deemed crucial to obtain a large magnetocrystalline anisotropy. In addition, we analyze several spin configurations, with the ferromagnetic configuration being most stable. We compare and contrast our data to those available and provide an insight for further development of optimized high-performance PMs. Moreover, we compute the Magnetocrystalline Anisotropy of this compound by means of two approaches: the Force Theorem and a full-potential LMTO method.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- electronic structure
- permanent magnets
- magnetic properties
Publication and Content Type
- ref (subject category)
- art (subject category)
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Martinez-Casado, ...
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Dasmahapatra, A.
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Sgroi, M. F.
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Romero-Muniz, C.
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Herper, Heike C.
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Vekilova, Olga Y ...
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show more...
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Ferrari, A. M.
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Pullini, D.
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Desmarais, J.
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Maschio, L.
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show less...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
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Journal of Physi ...
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Uppsala University