Ferroelectric Phase Transitions in Ultra-thin Films of BaTiO3

Abstract

We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO${}_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of electrodes on its ferroelectric phase transitions as a function of temperature. We determine a full epitaxial strain-temperature phase diagram in the presence of perfect electrodes. Even with the vanishing depolarization field, we find that ferroelectric phase transitions to states with in-plane and out-of-plane components of polarization exhibit dependence on thickness; it arises from the interactions of local dipoles with their electrostatic images in the presence of electrodes. Secondly, in the presence of relatively bad metal electrodes which only partly compensate the surface charges and depolarization field, a qualitatively different phase with stripe-like domains is stabilized at low temperature.

References in corpus (6)

• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3
• Abrupt appearance of the domain pattern and fatigue of thin ferroelectric films
• Ab initio study of the phase diagram of epitaxial BaTiO3
• Phase transitions, stability, and dielectric response of the domain structure in ferroelectric-ferroelastic thin films

Cited by in corpus (12)

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• Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin film
• Ab initio phase diagram of BaTiO${}_3$ under epitaxial strain revisited
• Rotational polarization nanotopologies in BaTiO3/SrTiO3 superlattices
• Polarization Rotation, Switching and E-T phase diagrams of BaTiO${}_3$: A Molecular Dynamics Study
• Giant Magnetoelastic Effects in BaTiO3-based Extrinsic Multiferroic Hybrids
• Observation of Wannier-Stark localization at the surface of BaTiO${}_3$ films by photoemission
• Impact of domains on the orthorhombic-tetragonal transition of BaTiO${}_3$: an ab initio study
• Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
• Thermal Stability and Topological Charge Fragmentation in Antiskyrmions of Rhombohedral Barium Titanate