Microscopic model of ferroelectricity in stress-free PbTiO3 ultrathin films

Philippe Ghosez, Karin M. Rabe

Type: Article

Publication Date: 2000-05-08

Citations: 214

DOI: https://doi.org/10.1063/1.126469

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.

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Applied Physics Letters - View - PDF
arXiv (Cornell University) - View - PDF
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