First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>

The electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the fer...

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Autores principales: Stachiotti, Marcelo Gabriel, Rodríguez, Carlos Osvaldo, Ambrosch Draxl, C., Christensen, N. B.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2000
Materias:
Física
SBT
Electronic structure
LDA
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/99986
https://ri.conicet.gov.ar/11336/71870
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-99986
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
SBT
Electronic structure
LDA
spellingShingle Física
SBT
Electronic structure
LDA
Stachiotti, Marcelo Gabriel
Rodríguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
topic_facet Física
SBT
Electronic structure
LDA
description The electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The role played by these two covalent bonds for driving the ferroelectric instability in SBT is investigated.
format Articulo
Articulo
author Stachiotti, Marcelo Gabriel
Rodríguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
author_facet Stachiotti, Marcelo Gabriel
Rodríguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
author_sort Stachiotti, Marcelo Gabriel
title First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
title_short First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
title_full First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
title_fullStr First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
title_full_unstemmed First Principles Investigation of SrBi<SUB>2</SUB>Ta<SUB>2</SUB>O<SUB>9</SUB>
title_sort first principles investigation of srbi<sub>2</sub>ta<sub>2</sub>o<sub>9</sub>
publishDate 2000
url http://sedici.unlp.edu.ar/handle/10915/99986
https://ri.conicet.gov.ar/11336/71870
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