First-Principles Study of the Ferromagnetic and Semiconductor Properties of [Mn(4,40´-bipy)( N3)2]n
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedade Brasileira de Física
2007
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| _version_ | 1876486746906034176 |
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| author | J.W. Li |
| author_facet | J.W. Li |
| contents | First-Principles Study of the Ferromagnetic and Semiconductor Properties of [Mn(4,40´-bipy)( N3)2]n J.W. Li G.Y. Gao F. Jia Física, Astronomía y Matemáticas FPLAPW Ferromagnetic Semiconductor Electronic structure Based on density functional theory, the full potential linearized augmented plane wave (FPLAPW) method isapplied to study the electronic structure and the magnetic properties of the compound [Mn(4,40-bipy)(N3)2]n.The density of states, the spin magnetic moment and the electronic band structure are calculated. The resultsindicate that the compound has ferromagnetic and semiconductor properties. It is found that there is hybridizationbetween the d orbital of the central Mn atom and the p orbital of the N atom, and that there exists a spindelocalization from the Mn atom towards the N atoms of the EE-azide groups. Through the EE-azide bridges,the spin delocalization makes the neighboring Mn atoms having a dominant ferromagnetic interaction. Themagnetic moment 5.0 µB per molecule mainly comes from Mn ion with little contribution from the EE-azidegroups 2007 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46437812 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4 Vol.37 |
| format | Artículo científico |
| id | redalyc_46437812 |
| institution | Redalyc |
| language | en |
| publishDate | 2007 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | First-Principles Study of the Ferromagnetic and Semiconductor Properties of [Mn(4,40´-bipy)( N3)2]n J.W. Li Física, Astronomía y Matemáticas FPLAPW Ferromagnetic Semiconductor Electronic structure First-Principles Study of the Ferromagnetic and Semiconductor Properties of [Mn(4,40´-bipy)( N3)2]n J.W. Li G.Y. Gao F. Jia Física, Astronomía y Matemáticas FPLAPW Ferromagnetic Semiconductor Electronic structure Based on density functional theory, the full potential linearized augmented plane wave (FPLAPW) method isapplied to study the electronic structure and the magnetic properties of the compound [Mn(4,40-bipy)(N3)2]n.The density of states, the spin magnetic moment and the electronic band structure are calculated. The resultsindicate that the compound has ferromagnetic and semiconductor properties. It is found that there is hybridizationbetween the d orbital of the central Mn atom and the p orbital of the N atom, and that there exists a spindelocalization from the Mn atom towards the N atoms of the EE-azide groups. Through the EE-azide bridges,the spin delocalization makes the neighboring Mn atoms having a dominant ferromagnetic interaction. Themagnetic moment 5.0 µB per molecule mainly comes from Mn ion with little contribution from the EE-azidegroups 2007 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46437812 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4 Vol.37 |
| title | First-Principles Study of the Ferromagnetic and Semiconductor Properties of [Mn(4,40´-bipy)( N3)2]n |
| topic | Física, Astronomía y Matemáticas FPLAPW Ferromagnetic Semiconductor Electronic structure |
| url | https://www.redalyc.org/articulo.oa?id=46437812 |