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Sökning: onr:"swepub:oai:DiVA.org:uu-395710" > The CeFe11Ti perman...
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 04289naa a2200421 4500 | |
| 001 | oai:DiVA.org:uu-395710 | |
| 003 | SwePub | |
| 008 | 191025s2019 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3957102 URI |
| 024 | 7 | a https://doi.org/10.1088/1361-648X/ab40962 DOI |
| 040 | a (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Martinez-Casado, R.u Univ Complutense Madrid, Fac Phys Sci, Dept Mat Phys, E-28040 Madrid, Spain;Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy4 aut |
| 245 | 1 0 | a The CeFe11Ti permanent magnet :b a closer look at the microstructure of the compound |
| 264 | 1 | b IOP PUBLISHING LTD,c 2019 |
| 338 | a print2 rdacarrier | |
| 520 | a 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. | |
| 650 | 7 | a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng |
| 653 | a electronic structure | |
| 653 | a permanent magnets | |
| 653 | a magnetic properties | |
| 700 | 1 | a Dasmahapatra, A.u Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy4 aut |
| 700 | 1 | a Sgroi, M. F.u Ctr Ric FIAT, Str Torino 50, I-10043 Orbassano, TO, Italy4 aut |
| 700 | 1 | a Romero-Muniz, C.u Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain4 aut |
| 700 | 1 | a Herper, Heike C.u Uppsala universitet,Materialteori4 aut0 (Swepub:uu)heihe597 |
| 700 | 1 | a Vekilova, Olga Yu.u Uppsala universitet,Materialteori4 aut0 (Swepub:uu)olgve867 |
| 700 | 1 | a Ferrari, A. M.u Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy;Univ Turin, Ctr Excellence, NIS, Turin, Italy4 aut |
| 700 | 1 | a Pullini, D.u Ctr Ric FIAT, Str Torino 50, I-10043 Orbassano, TO, Italy4 aut |
| 700 | 1 | a Desmarais, J.u Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy4 aut |
| 700 | 1 | a Maschio, L.u Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy;Univ Turin, Ctr Excellence, NIS, Turin, Italy4 aut |
| 710 | 2 | a Univ Complutense Madrid, Fac Phys Sci, Dept Mat Phys, E-28040 Madrid, Spain;Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italyb Univ Torino, Dipartimento Chim, Via P Giuria 5, I-10125 Turin, Italy4 org |
| 773 | 0 | t Journal of Physicsd : IOP PUBLISHING LTDg 31:50q 31:50x 0953-8984x 1361-648X |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-395710 |
| 856 | 4 8 | u https://doi.org/10.1088/1361-648X/ab4096 |
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