Abstract
The ground-state ferroelectric distortion of PbTiO3 thin films is studied using a first-principles effective Hamiltonian to describe the structural energetics at a microscopic level. Under short-circuit electrical and zero-stress mechanical boundary conditions, (0 0 1) films as thin as one unit cell are found to support a stable perpendicular polarization. Size effects in the layer-by-layer ferroelectric distortion are discussed. The continuum limit of the first-principles effective Hamiltonian has the same form as the widely-used Landau-Ginzburg expression for the free energy near Tc, so that the present results can be directly related to those of previous phenomenological studies. In particular, a microscopic interpretation of the extrapolation length δ is proposed.
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Rabe, K., Ghosez, P. Ferroelectricity in PbTiO3 Thin Films: A First Principles Approach. Journal of Electroceramics 4, 379–383 (2000). https://doi.org/10.1023/A:1009991332731
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DOI: https://doi.org/10.1023/A:1009991332731