Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos
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Data
2005-02-01
Autores
Lázaro, Sérgio Ricardo de
Longo, Elson [UNESP]
Beltran, Armando
Sambrano, Julio Ricardo [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Sociedade Brasileira de Química
Resumo
Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.
Descrição
Palavras-chave
PbTiO3, periodic method, perovskite
Como citar
Química Nova. Sociedade Brasileira de Química, v. 28, n. 1, p. 10-18, 2005.