INVESTIGADORES
TINTE Silvia Noemi
artículos
Título:
Atomic-level simulation of ferroelectricity in BaTiO3 ultrathin films
Autor/es:
S. TINTE; M. G. STACHIOTTI
Revista:
INTEGRATED FERROELECTRICS (PRINT)
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Año: 2001 vol. 38 p. 91 - 100
ISSN:
1058-4587
Resumen:
The question of how the ferroelectric phase transitions of bulk BaTiO3
are modified in ultrathin films is investigated using an atomic-level
simulation approach based on a model with parameters obtained from
first-principles calculations. This model correctly reproduces the
ferroelectric phase behavior of the bulk material and its static surface
properties. The phase transition sequence in the film is investigated
through molecular dynamics simulations. The effect on ferroelectricity
produced by the film-substrate lattice mismatch is investigated by
simulating strained epitaxial films grown on cubic substrates.