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http://hdl.handle.net/2445/186018
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DC Field | Value | Language |
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dc.contributor.author | Hmok, HLinh | - |
dc.contributor.author | Betancourt, I. | - |
dc.contributor.author | Martínez-Aguilar, E. | - |
dc.contributor.author | Ribas Ariño, Jordi | - |
dc.contributor.author | Raymond Herrera, Oscar | - |
dc.date.accessioned | 2022-05-25T15:19:40Z | - |
dc.date.available | 2022-09-06T05:10:28Z | - |
dc.date.issued | 2021-09-06 | - |
dc.identifier.issn | 1432-881X | - |
dc.identifier.uri | http://hdl.handle.net/2445/186018 | - |
dc.description.abstract | This theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is predicted when doped with the Cr3+ ion. It was found that the magnetic Cr3+ ion preferentially replaces Fe3+ ion at 2a, 4f1, and 12k sites. The calculation demonstrates that if Cr ion occupies the 4f1 site, a total magnetization of 52.920 emu/g is obtained. On the other hand, SrFe11.5Cr0.5O19 behaves as a semiconductor when Cr occupies the 2a and 12k sites while behaves like half-metal when Cr occupies the 4f1 site. The higher magnetization, identified for the SrFe11.5Cr0.5O19 compound, provides unique qualities in the applications of permanent magnets and/or related devices like spintronics and magnetic semiconductors. | - |
dc.format.extent | 11 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Springer Verlag | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1007/s00214-021-02835-9 | - |
dc.relation.ispartof | Theoretical Chemistry Accounts, 2021, vol. 140, p. 1-11 | - |
dc.relation.uri | https://doi.org/10.1007/s00214-021-02835-9 | - |
dc.rights | (c) Springer Verlag, 2021 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Estructura electrònica | - |
dc.subject.classification | Magnetisme | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.other | Electronic structure | - |
dc.subject.other | Magnetism | - |
dc.subject.other | Density functionals | - |
dc.title | Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 720586 | - |
dc.date.updated | 2022-05-25T15:19:40Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
Files in This Item:
File | Description | Size | Format | |
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720586.pdf | 4.61 MB | Adobe PDF | View/Open |
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