Estudo da estrutura eletrônica dos matewriais PbTiO3 e Pb1-XMXTiO3 (M=Ca, Sr, Ba).
Resumo
In this project about STUDY OF THE STRUCTURE ELECTRONIC OF THE
PbTiO3 MATERIAL is presented results, discussions and conclusions to respect of
the use of theoretical-computational chemistry in the modeling of structures type
Perovskites at applications in the eletro-electronic area. It was used ab initio
methodology and the Density of Funcional Theory (DFT) to calculate the structure
electronic of the PbTiO3 (PT) e Pb1-xMxTiO3 (M = Ca, Sr e Ba) materials. It was
idealized this propose due to need of better understanding the influence of the
surface, the substitution of atoms and defects in the lattice ceramic type Perovskites
and anticipate tendencies through modeling of these materials. The density of states
(DOS), bands structure, Mulliken charges, polarization and chemical potential were
used to analysis of these systems.