Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor

A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculati...

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Autores principales: Darriba, Germán Nicolás, Muñoz, Emiliano Luis, Errico, Leonardo Antonio, Rentería, Mario
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/102455
https://ri.conicet.gov.ar/11336/33419
http://pubs.acs.org/doi/10.1021/jp5048369
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-102455
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
spellingShingle Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
topic_facet Física
EFG
Ab initio
Electronic structure
Hyperfine interactions
description A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems, we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed γ–γ Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. To determine the correct charge state of the impurity, we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.
format Articulo
Articulo
author Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author_facet Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Errico, Leonardo Antonio
Rentería, Mario
author_sort Darriba, Germán Nicolás
title Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_short Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_full Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_fullStr Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_full_unstemmed Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
title_sort ab initio study of structural, electronic, and hyperfine properties of n-type sno2:ta semiconductor
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/102455
https://ri.conicet.gov.ar/11336/33419
http://pubs.acs.org/doi/10.1021/jp5048369
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