Electron transfer effect in BaTiO<inf>3</inf> and CaTiO<inf>3</inf> due to Nb-doping

Abstract:

Using an advanced quantum-chemical method, a study of Nb-doping has been carried out in the BaTiO3 and CaTiO3 crystals. The lattice distortion due to the impurity presence is studied in a comparative manner for the two crystals and also considering different crystallographic phases. A new phenomenon of an extra electron transfer from the local energy level within the band-gap to the conduction band is found. This effect is discussed in terms of the available experimental data on electrical conductivity augmentation in these materials. © 2001 Elsevier Science B.V. All rights reserved.

Año de publicación:

2001

Keywords:

• Lattice distortion
• Nb impurity
• electronic structure
• electron transfer

Fuente:

scopus