Otro
Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 28, n. 1, p. 10-18, 2005.
0100-4042
10.1590/S0100-40422005000100003
S0100-40422005000100003
S0100-40422005000100003.pdf
Autor
Lázaro, Sérgio Ricardo de
Longo, Elson
Beltran, Armando
Sambrano, Julio Ricardo
Resumen
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. Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)