A Microscopic Model of Ferroelectricity in Stress-free PbTiO3 Ultrathin Films

Abstract

The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with thickness as low as three unit cells are found to have a perpendicularly polarized ferroelectric ground state with significant enhancement of the polarization at the surface.

4 pages, 1 figure (revised version)

References in corpus (1)

• Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces

Cited by in corpus (25)

• Physics of thin-film ferroelectric oxides
• Enhancement of ferroelectricity at metal/oxide interfaces
• Theoretical current-voltage characteristics of ferroelectric tunnel junctions
• Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields
• Ferroelectricity and tetragonality in ultrathin PbTiO3 films
• Ferroelectricity in ultra-thin perovskite films
• Ultrathin films of ferroelectric solid solutions under residual depolarizing field
• Interface-Controlled Ferroelectricity at the Nanoscale
• Smearing of phase transition due to a surface effect or a bulk inhomogeneity in ferroelectric nanostructures
• Ultrathin epitaxial ferroelectric films grown on compressive substrates: Competition between the surface and strain effects
• First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
• Absence of Critical Thickness in an Ultrathin Improper Ferroelectric Film
• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
• Direct evidence for ferroelectric polar distortion in ultrathin lead titanate perovskite films
• Interfacial Magnetoelectric Coupling in Tri-component Superlattices
• First-principles modeling of ferroelectric capacitors via constrained-D calculations
• Ferroelectric thin films phase diagrams with self-polarized phase and electret state
• Monodomain to polydomain transition in ferroelectric PbTiO3 thin films with La0.67Sr0.3MnO3 electrodes
• Ferroelectricity in Pb(Zr${}_{0.5}$Ti${}_{0.5}$)O${}_3$ thin films: critical thickness and 180${}^{\circ }$ stripe domains
• Surface reconstruction and ferroelectricity in PbTiO${}_3$ thin films
• Properties of Pb(Zr,Ti)O${}_3$ ultrathin films under stress-free and open-circuit electrical boundary conditions
• Short-circuit boundary conditions in ferroelectric PbTiO${}_3$ thin films
• Revealing the Three-Dimensional Arrangement of Polar Topology in Nanoparticles
• Ground-state structure of KNbO${}_3$/KTaO${}_3$ superlattices: Array of nearly independent ferroelectrically ordered planes
• A tunable ferroelectric based unreleased RF resonator