IFIR 05409
INSTITUTO DE FISICA DE ROSARIO
Unidad Ejecutora - UE
artículos
Título:
Electronic structure and ferroelectric behavior of lanthanum substituted bismuth titanate
Autor/es:
R.MACHADO; M.G.STACHIOTTI
Revista:
FERROELECTRICS
Editorial:
Taylos & Francis
Referencias:
Lugar: Philadelphia; Año: 2006 vol. 333 p. 3 - 10
ISSN:
0015-0193
Resumen:
The effect of substituting La for Bi atoms in Bi4Ti3O12 is investigated from first-principles calculations using the full-potential linearized augmented plane wave (LAPW) method. A comparative study of the electronic structure and lattice-dynamics properties of Bi4Ti3O12 and La2Bi2Ti3O12 shows the role of covalent bonding in the ferroelectric instabilities. The displacement patterns displayed by unstable zone-center phonon modes and a detailed analysis of the orbital contribution to the valence band illustrate the importance of Bi (La)-O interactions for the ferroelectric behavior of the doped material.
