CALCULATION OF CONCENTRATION VARIATION [F, OH] THE TOPAZ Al2SiO4 (F1-x, OHx)2
With ab-initio calculation carried out the analysis of the electronic properties of the topaz in its fundamental state, with different concentrations of Fluorina (F^(-)) and Hidroxilo (OH^(-)) ions, using the package TB-LMTO-ASA. This compound presents optic properties in its natural form with diffe...
| Autores: | , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2007 |
| País: | Perú |
| Institución: | Universidad Nacional Mayor de San Marcos |
| Repositorio: | Revistas - Universidad Nacional Mayor de San Marcos |
| Idioma: | español |
| OAI Identifier: | oai:revistasinvestigacion.unmsm.edu.pe:article/3964 |
| Acceso en línea: | https://revistasinvestigacion.unmsm.edu.pe/index.php/quim/article/view/3964 |
| Access Level: | acceso abierto |
| Palabra clave: | Topaz neutron irradiation ELF LMTO color center Topacio irradiación de neutrones centro de color |
| Sumario: | With ab-initio calculation carried out the analysis of the electronic properties of the topaz in its fundamental state, with different concentrations of Fluorina (F^(-)) and Hidroxilo (OH^(-)) ions, using the package TB-LMTO-ASA. This compound presents optic properties in its natural form with different concentrations of [F^(-),OH^(-)], as well as to the interaction with ionizing radiation. As a result we will have that as much the total energy as the gap fall in non lineal form to the increase of OH ions, being the topaz with 100% F is but stable that the topaz with OH^(-). Product of this increase takes place a phase transformation, increasing of volume and lowering the energy of Ferrni. |
|---|