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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Detalles Bibliográficos
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
Descripción
Sumario: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.

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