Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
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Data
2005-01-01
Autores
Lazaro, R. C. de
Longo, E.
Beltran, A.
Sambrano, JR
Título da Revista
ISSN da Revista
Título de Volume
Editor
Soc Brasileira Quimica
Resumo
STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP 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.
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PbTiO3, periodic method, perovskite
Como citar
Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 28, n. 1, p. 10-18, 2005.