Boust, James ; Aubert, Alex ; Fayyazi, Bahar ; Skokov, Konstantin P. ; Skourski, Yurii ; Gutfleisch, Oliver ; Pourovskii, Leonid V. (2022)
Ce and Dy substitutions in Nd2Fe14B: Site-specific magnetic anisotropy from first principles.
In: Physical Review Materials, 6 (8)
doi: 10.1103/PhysRevMaterials.6.084410
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A first-principles approach combining density-functional and dynamical mean-field theories in conjunction with a quasiatomic approximation for the strongly localized 4f shell is applied to Nd2Fe14B-based hard magnets to evaluate crystal-field and exchange-field parameters at rare-earth sites and their corresponding single-ion contribution to the magnetic anisotropy. In pure Nd2Fe14B, our calculations reproduce the easy-cone to easy-axis transition; theoretical magnetization curves agree quantitatively with experiment. Our study reveals that the rare-earth single-ion anisotropy in the 2-14-1 structure is strongly site dependent, with the g rare-earth site exhibiting a larger value. In particular, we predict that increased f- and g-site occupancy of R= Ce and Dy, respectively, leads to an increase of the magnetic anisotropy of the corresponding (Nd,R)2Fe14B-substituted compounds.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2022 |
| Autor(en): | Boust, James ; Aubert, Alex ; Fayyazi, Bahar ; Skokov, Konstantin P. ; Skourski, Yurii ; Gutfleisch, Oliver ; Pourovskii, Leonid V. |
| Art des Eintrags: | Bibliographie |
| Titel: | Ce and Dy substitutions in Nd2Fe14B: Site-specific magnetic anisotropy from first principles |
| Sprache: | Englisch |
| Publikationsjahr: | 29 August 2022 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Materials |
| Jahrgang/Volume einer Zeitschrift: | 6 |
| (Heft-)Nummer: | 8 |
| Kollation: | 9 Seiten |
| DOI: | 10.1103/PhysRevMaterials.6.084410 |
| Kurzbeschreibung (Abstract): | A first-principles approach combining density-functional and dynamical mean-field theories in conjunction with a quasiatomic approximation for the strongly localized 4f shell is applied to Nd2Fe14B-based hard magnets to evaluate crystal-field and exchange-field parameters at rare-earth sites and their corresponding single-ion contribution to the magnetic anisotropy. In pure Nd2Fe14B, our calculations reproduce the easy-cone to easy-axis transition; theoretical magnetization curves agree quantitatively with experiment. Our study reveals that the rare-earth single-ion anisotropy in the 2-14-1 structure is strongly site dependent, with the g rare-earth site exhibiting a larger value. In particular, we predict that increased f- and g-site occupancy of R= Ce and Dy, respectively, leads to an increase of the magnetic anisotropy of the corresponding (Nd,R)2Fe14B-substituted compounds. |
| Freie Schlagworte: | exchange interaction, ferromagnetism, magnetic anisotropy, permanent magnets, rare-earth magnetic materials, crystal-field theory, density functional calculations, dynamical mean field theory, magnetization measurements |
| Zusätzliche Informationen: | Artikel-ID: 084410 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien |
| Hinterlegungsdatum: | 02 Jun 2023 09:35 |
| Letzte Änderung: | 07 Jun 2023 08:57 |
| PPN: | 508370647 |
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