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The CeFe11Ti permanent magnet: a closer look at the microstructure of the compound
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.
Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy.
Ctr Ric FIAT, Str Torino 50, I-10043 Orbassano, TO, Italy.
Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain.
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2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 50, article id 505505Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 31, no 50, article id 505505
Keywords [en]
electronic structure, permanent magnets, magnetic properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-395710DOI: 10.1088/1361-648X/ab4096ISI: 000488010300003PubMedID: 31476747OAI: oai:DiVA.org:uu-395710DiVA, id: diva2:1365673
Funder
EU, Horizon 2020, 686116Swedish Foundation for Strategic Research Available from: 2019-10-25 Created: 2019-10-25 Last updated: 2019-10-25Bibliographically approved

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Herper, Heike C.Vekilova, Olga Yu.

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