FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
- Autores
- Errico, Leonardo Antonio; Fabricius, Gabriel; Rentería, Mario
- Año de publicación
- 2000
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO2. As far as we know, these represent the first ab initio calculations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was supposed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter η also compares very well with the experimental value.
Facultad de Ciencias Exactas - Materia
-
Ciencias Exactas
Física
Electric-Field Gradient
Electronic Structure
FP-LAPW
Impurity-Induced Lattice Relaxation
TiO2 - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/84938
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FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2Errico, Leonardo AntonioFabricius, GabrielRentería, MarioCiencias ExactasFísicaElectric-Field GradientElectronic StructureFP-LAPWImpurity-Induced Lattice RelaxationTiO2We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO<SUB>2</SUB>. As far as we know, these represent the first <i>ab initio</i> calculations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was supposed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter η also compares very well with the experimental value.Facultad de Ciencias Exactas2000info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf267-270http://sedici.unlp.edu.ar/handle/10915/84938enginfo:eu-repo/semantics/altIdentifier/issn/0932-0784info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2000-1-247info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T10:48:36Zoai:sedici.unlp.edu.ar:10915/84938Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 10:48:37.158SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| title |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| spellingShingle |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 Errico, Leonardo Antonio Ciencias Exactas Física Electric-Field Gradient Electronic Structure FP-LAPW Impurity-Induced Lattice Relaxation TiO2 |
| title_short |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| title_full |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| title_fullStr |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| title_full_unstemmed |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| title_sort |
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2 |
| dc.creator.none.fl_str_mv |
Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario |
| author |
Errico, Leonardo Antonio |
| author_facet |
Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario |
| author_role |
author |
| author2 |
Fabricius, Gabriel Rentería, Mario |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Ciencias Exactas Física Electric-Field Gradient Electronic Structure FP-LAPW Impurity-Induced Lattice Relaxation TiO2 |
| topic |
Ciencias Exactas Física Electric-Field Gradient Electronic Structure FP-LAPW Impurity-Induced Lattice Relaxation TiO2 |
| dc.description.none.fl_txt_mv |
We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO<SUB>2</SUB>. As far as we know, these represent the first <i>ab initio</i> calculations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was supposed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter η also compares very well with the experimental value. Facultad de Ciencias Exactas |
| description |
We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO<SUB>2</SUB>. As far as we know, these represent the first <i>ab initio</i> calculations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was supposed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter η also compares very well with the experimental value. |
| publishDate |
2000 |
| dc.date.none.fl_str_mv |
2000 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/84938 |
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http://sedici.unlp.edu.ar/handle/10915/84938 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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info:eu-repo/semantics/altIdentifier/issn/0932-0784 info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-2000-1-247 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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openAccess |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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