The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments

We report an <i>ab-initio</i> comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the...

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Detalles Bibliográficos
Autores principales:	Errico, Leonardo Antonio, Fabricius, Gabriel, Rentería, Mario
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2004
Materias:	Ciencias Exactas Física Defects and impurities in crystals; microstructure Other inorganic compounds Other nonmetals Mössbauer effect; other γ-ray spectroscopy X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/132230
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-132230
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Física Defects and impurities in crystals; microstructure Other inorganic compounds Other nonmetals Mössbauer effect; other γ-ray spectroscopy X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
spellingShingle	Ciencias Exactas Física Defects and impurities in crystals; microstructure Other inorganic compounds Other nonmetals Mössbauer effect; other γ-ray spectroscopy X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
topic_facet	Ciencias Exactas Física Defects and impurities in crystals; microstructure Other inorganic compounds Other nonmetals Mössbauer effect; other γ-ray spectroscopy X-ray, Mössbauer, and other γ-ray spectroscopic analysis methods
description	We report an <i>ab-initio</i> comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO₂, SnO₂, and In₂O₃. Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each impurity and studied the dependence on these charge states of the electronic properties and the structural relaxations. Our results are compared with available data coming from PAC experiments and previous calculations, allowing us to obtain a new insight on the role that metal impurities play in oxide semiconductors. It is clear from our results that simple models can not describe the measured EFGs at impurities in oxides even approximately.
format	Articulo Articulo
author	Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario
author_facet	Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario
author_sort	Errico, Leonardo Antonio
title	The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_short	The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_full	The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_fullStr	The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_full_unstemmed	The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments
title_sort	role of metallic impurities in oxide semiconductors: first‐principles calculations and pac experiments
publishDate	2004
url	http://sedici.unlp.edu.ar/handle/10915/132230
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The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments

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