Structural and electronic properties of PbTiO3 slabs: a DFT periodic study
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Data
2004-03-10
Autores
de Lazaro, S.
Longo, Elson [UNESP]
Sambrano, JR
Beltran, A.
Título da Revista
ISSN da Revista
Título de Volume
Editor
Elsevier B.V.
Resumo
Structural and electronic properties of the bulk and relaxed surfaces (TiO2 and PbO terminated) of cubic PbTiO3 are investigated by means of periodic quantum-mechanical calculations based on density functional theory. It is observed that the difference in surface energies is small and relaxations effects are most prominent for Ti and Ph surface atoms. The electronic structure shows a splitting of the lowest conduction bands for the TiO2 terminated surface and of the highest valence bands for the PbO terminated slab. The calculated indirect band gap is: 3.18, 2.99 and 3.03 eV for bulk, TiO2 and PbO terminations, respectively. The electron density maps show that the Ti-O bond has a partial covalent character, whereas the Pb-O bonds present a very low covalency. (C) 2004 Elsevier B.V. All rights reserved.
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Palavras-chave
lead, titanium oxide, density functional calculations, surface electronic phenomena (work function, surface potential, surface states, etc.), semiconducting surfaces
Como citar
Surface Science. Amsterdam: Elsevier B.V., v. 552, n. 1-3, p. 149-159, 2004.