Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

AUTOR(ES)

Ribeiro, Renan A. P., Lázaro, Sergio R. de

FONTE

Quím. Nova

DATA DE PUBLICAÇÃO

2014

RESUMO

Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

Documentos Relacionados

• Comportamento térmico do PbTiO3 modificado por terras raras
• Study of PbTiO3 (PT) ceramic powers using the polymeric precursor method.
• High frequency dielectric relaxation in lanthanum modified PbTiO3 ferroelectric ceramics
• Temperature coefficient of piezoelectric constants in Pb(Mg1/3 Nb2/3)O3 - PbTiO3 ceramics
• Preparação e Caracterização de Pós e Filmes De PbTiO3 obtidos pelo Método Pechini