1999/11/30 by Philippe Ghosez, Ph. Ghosez, Karin M. Rabe +1 · 221 citations
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Dielectric #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Force Microscopy Techniques and Applications #Ground state #Hamiltonian (control theory) #Materials science #Nanotechnology #Optoelectronics #Perpendicular #Physics #Polarization (electrochemistry) #Quantum mechanics #Thin film #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.126469
published in Applied Physics Letters 76(19), 2767-2769 (American Institute of Physics) · 4 pages, 1 figure (revised version)
arxiv created 2000/03/16 · openalex publication_date 2000/05/08 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.