First principles study of the effects of disorder in the Sr2FeMoO6 perovskite
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| Format: | Artículo científico |
| Langue: | en |
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Sociedad Mexicana de Física A.C.
2016
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| _version_ | 1876457959829012480 |
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| author | A.M. Reyes |
| author_facet | A.M. Reyes |
| contents | First principles study of the effects of disorder in the Sr2FeMoO6 perovskite A.M. Reyes Y. Arredondo O. Navarro Física, Astronomía y Matemáticas half metal compound Double perovskite cationic disorder electronic correlation First principles calculations were done in the double perovskite Sr 2 FeMoO 6 regarding the effects of cationic disorder and electronic corre- lation in the ground-state properties such as spin polarization and magnetic saturation. We used the Generalized Gradient Approximation (GGA) method including a U Hubbard term. Results with 25% of disorder, where Fe-O-Fe and Mo-O-Mo configurations frequently occur, are shown. We found that disorder breaks down the half-metallic ferromagnetic behavior. We also calculated a magnetic saturation decrease from 4.0 π B per formula unit to 2.22 π B in accord with neutron magnetic scattering experiments. 2016 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57044663011 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.2 Vol.62 |
| format | Artículo científico |
| id | redalyc_57044663011 |
| institution | Redalyc |
| language | en |
| publishDate | 2016 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | First principles study of the effects of disorder in the Sr2FeMoO6 perovskite A.M. Reyes Física, Astronomía y Matemáticas half metal compound Double perovskite cationic disorder electronic correlation First principles study of the effects of disorder in the Sr2FeMoO6 perovskite A.M. Reyes Y. Arredondo O. Navarro Física, Astronomía y Matemáticas half metal compound Double perovskite cationic disorder electronic correlation First principles calculations were done in the double perovskite Sr 2 FeMoO 6 regarding the effects of cationic disorder and electronic corre- lation in the ground-state properties such as spin polarization and magnetic saturation. We used the Generalized Gradient Approximation (GGA) method including a U Hubbard term. Results with 25% of disorder, where Fe-O-Fe and Mo-O-Mo configurations frequently occur, are shown. We found that disorder breaks down the half-metallic ferromagnetic behavior. We also calculated a magnetic saturation decrease from 4.0 π B per formula unit to 2.22 π B in accord with neutron magnetic scattering experiments. 2016 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57044663011 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.2 Vol.62 |
| title | First principles study of the effects of disorder in the Sr2FeMoO6 perovskite |
| topic | Física, Astronomía y Matemáticas half metal compound Double perovskite cationic disorder electronic correlation |
| url | https://www.redalyc.org/articulo.oa?id=57044663011 |