Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedade Brasileira de Física
2010
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| _version_ | 1876456854583771136 |
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| author | Ji- Zi Lin |
| author_facet | Ji- Zi Lin |
| contents | Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2 Ji- Zi Lin Física, Astronomía y Matemáticas Mo5+ Crystal Rutile(TiO2) fields and spin hamiltonians Electron paramagnetic resonance (EPR) The electron paramagnetic resonance(EPR) parameters g-factors g i(i = x,y,z) and the hyperfine structure constants Ai for the substitutional Mo5+ in rutile are theoretically studied from the perturbation formulas of these parameters for a d¹ ion in a rhombically compressed octahedron. On the basis of the studies, The oxygen octahedron around Mo5+ is found to transform from the original elongation on the host Ti4+ site to compression in the impurity center due to the Jahn-Teller effect. The calculated EPR parameters based on the above local structure in this work are in good agreement with the experimental data. 2010 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46415798016 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.3 Vol.40 |
| format | Artículo científico |
| id | redalyc_46415798016 |
| institution | Redalyc |
| language | en |
| publishDate | 2010 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2 Ji- Zi Lin Física, Astronomía y Matemáticas Mo5+ Crystal Rutile(TiO2) fields and spin hamiltonians Electron paramagnetic resonance (EPR) Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2 Ji- Zi Lin Física, Astronomía y Matemáticas Mo5+ Crystal Rutile(TiO2) fields and spin hamiltonians Electron paramagnetic resonance (EPR) The electron paramagnetic resonance(EPR) parameters g-factors g i(i = x,y,z) and the hyperfine structure constants Ai for the substitutional Mo5+ in rutile are theoretically studied from the perturbation formulas of these parameters for a d¹ ion in a rhombically compressed octahedron. On the basis of the studies, The oxygen octahedron around Mo5+ is found to transform from the original elongation on the host Ti4+ site to compression in the impurity center due to the Jahn-Teller effect. The calculated EPR parameters based on the above local structure in this work are in good agreement with the experimental data. 2010 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46415798016 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.3 Vol.40 |
| title | Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2 |
| topic | Física, Astronomía y Matemáticas Mo5+ Crystal Rutile(TiO2) fields and spin hamiltonians Electron paramagnetic resonance (EPR) |
| url | https://www.redalyc.org/articulo.oa?id=46415798016 |