Microscopic model of ferroelectricity in stress-free PbTiO3 ultrathin films
- 1 May 2000
- journal article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 76 (19) , 2767-2769
- https://doi.org/10.1063/1.126469
Abstract
The ground-state polarization of 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.
Keywords
All Related Versions
This publication has 18 references indexed in Scilit:
- Lattice dynamics of , and : A comparative first-principles studyPhysical Review B, 1999
- Theory of PbTiO3, BaTiO3, and SrTiO3 surfacesFaraday Discussions, 1999
- NANO-phase SBT-family ferroelectric memoriesIntegrated Ferroelectrics, 1998
- Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin FilmsPhysical Review Letters, 1998
- Dynamical-charge neutrality at a crystal surfacePhysical Review B, 1998
- Theoretical stability of the polarization in a thin semiconducting ferroelectricPhysical Review B, 1998
- Dimension and Size Effects in FerroelectricsJapanese Journal of Applied Physics, 1997
- Surface effects in ferroelectrics: Periodic slab computations for BaTiO3Ferroelectrics, 1997
- Ab initio statistical mechanics of the ferroelectric phase transition inPhysical Review B, 1997
- Localized basis for effective lattice Hamiltonians: Lattice Wannier functionsPhysical Review B, 1995