Journal
PHYSICAL REVIEW B
Volume 64, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.235403
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We present a finite-temperature study of ferroelectric phase transitions in BaTiO3 ultrathin films using an atomic-level simulation approach. This is based on a shell model for BaTiO3 with parameters obtained from first-principles calculations. While transitions involving in-plane electric polarization are practically unperturbed by the presence of the surface, surface atomic relaxations act as a strong perturbation on the ferroelectric order perpendicular to the surface. However, a strain induced ferroelectric polydomain phase with an out-of-plane orientation of polarization is stabilized in a not short-circuited film as thin as 20 Angstrom. A reduction of the out-of-plane polarization at the film surface is observed.
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