An ab initio study of the magnetic properties of strontium hexaferrite
Abstract The magnetic properties of $${\text{SrFe}}_{12}{\text{O}}_{19}$$ SrFe 12 O 19 , a paradigmatic hexaferrite for permanent magnet applications, have been addressed in detail combining density functional theory including spin–orbit coupling and a Hubbard U term with Monte Carlo simulations. Th...
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Nature Portfolio
2021
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oai:doaj.org-article:4e2a3b1fc0784fa9ae10fb767147ea182021-12-02T13:56:48ZAn ab initio study of the magnetic properties of strontium hexaferrite10.1038/s41598-021-81028-72045-2322https://doaj.org/article/4e2a3b1fc0784fa9ae10fb767147ea182021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81028-7https://doaj.org/toc/2045-2322Abstract The magnetic properties of $${\text{SrFe}}_{12}{\text{O}}_{19}$$ SrFe 12 O 19 , a paradigmatic hexaferrite for permanent magnet applications, have been addressed in detail combining density functional theory including spin–orbit coupling and a Hubbard U term with Monte Carlo simulations. This multiscale approach allows to estimate the Néel temperature of the material from ab initio exchange constants, and to determine the influence of different computational conditions on the magnetic properties by direct comparison versus available experimental data. It is found that the dominant influence arises from the choice of the Hubbard U term, with a value in the 2–3 eV range as the most adequate to quantitatively reproduce the two most relevant magnetic properties of this material, namely: its large perpendicular magnetocrystalline anisotropy and its elevated Néel temperature.C. Tejera-CentenoS. GallegoJ. I. CerdáNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021) |
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Medicine R Science Q |
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Medicine R Science Q C. Tejera-Centeno S. Gallego J. I. Cerdá An ab initio study of the magnetic properties of strontium hexaferrite |
| description |
Abstract The magnetic properties of $${\text{SrFe}}_{12}{\text{O}}_{19}$$ SrFe 12 O 19 , a paradigmatic hexaferrite for permanent magnet applications, have been addressed in detail combining density functional theory including spin–orbit coupling and a Hubbard U term with Monte Carlo simulations. This multiscale approach allows to estimate the Néel temperature of the material from ab initio exchange constants, and to determine the influence of different computational conditions on the magnetic properties by direct comparison versus available experimental data. It is found that the dominant influence arises from the choice of the Hubbard U term, with a value in the 2–3 eV range as the most adequate to quantitatively reproduce the two most relevant magnetic properties of this material, namely: its large perpendicular magnetocrystalline anisotropy and its elevated Néel temperature. |
| format |
article |
| author |
C. Tejera-Centeno S. Gallego J. I. Cerdá |
| author_facet |
C. Tejera-Centeno S. Gallego J. I. Cerdá |
| author_sort |
C. Tejera-Centeno |
| title |
An ab initio study of the magnetic properties of strontium hexaferrite |
| title_short |
An ab initio study of the magnetic properties of strontium hexaferrite |
| title_full |
An ab initio study of the magnetic properties of strontium hexaferrite |
| title_fullStr |
An ab initio study of the magnetic properties of strontium hexaferrite |
| title_full_unstemmed |
An ab initio study of the magnetic properties of strontium hexaferrite |
| title_sort |
ab initio study of the magnetic properties of strontium hexaferrite |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/4e2a3b1fc0784fa9ae10fb767147ea18 |
| work_keys_str_mv |
AT ctejeracenteno anabinitiostudyofthemagneticpropertiesofstrontiumhexaferrite AT sgallego anabinitiostudyofthemagneticpropertiesofstrontiumhexaferrite AT jicerda anabinitiostudyofthemagneticpropertiesofstrontiumhexaferrite AT ctejeracenteno abinitiostudyofthemagneticpropertiesofstrontiumhexaferrite AT sgallego abinitiostudyofthemagneticpropertiesofstrontiumhexaferrite AT jicerda abinitiostudyofthemagneticpropertiesofstrontiumhexaferrite |
| _version_ |
1718392319386845184 |