FP-LAPW calculations of the EFG at Cd Impurities in rutile SnO2
We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO2 (rutile phase). The study was performed with the WIEN97 implementation of the FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO2 host and to c...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2001 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/97152 |
| Acceso en línea: | http://hdl.handle.net/11336/97152 |
| Access Level: | acceso abierto |
| Palabra clave: | Impurities Relaxations Tin oxide ab-initio https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO2 (rutile phase). The study was performed with the WIEN97 implementation of the FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO2 host and to calculate the electronic structure of the system we used a 72-atoms super-cell, studying the relaxation introduced by the impurity in the lattice. The free-relaxation process performed shows that the relaxations of the oxygen nearest-neighbors of the impurity are not isotropic. Our prediction for the EFG tensor are compared with experimental results and point-charge model predictions. Vol: 136/137 |
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