Structural and electronic effects in BaTiO<inf>3</inf> due to the Nb doping

Abstract:

Some effects in BaTiO3 due to the Nb-doping have been studied by means of the advanced quantum-chemical method based on the Hartree-Fock theory. A LUC (Larger Unit Cell) consisting of 135 atoms has been used. First, the effects in the cubic phase of the material have been investigated after the minimization of the total energy of the crystal. The obtained relaxation energy was found to be equal to 1.69 eV per LUC. An extra electron due to the Nb presence was found in the conduction band. In the tetragonal phase the relaxation energy is equal to 5.44 eV per LUC and an extra electron also jumps to the conduction band changing the state of the crystal. © 2001 OPA (Overseas Publishers Association) N.V.

Año de publicación:

2001

Keywords:

• BaTiO 3
• Nb impurity
• electron transfer
• electronic structure
• Lattice distortion

Fuente:

scopus