ferroelectricity; thin films; perovskites; lattice instabilities; first principles
Abstract :
[en] 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 T-c, so that the present results can be directly related to those of previous phenomenological studies. In particular, a microscopic interpretation of the extrapolation length delta is proposed.
Disciplines :
Materials science & engineering
Author, co-author :
Rabe, K. M.
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Ferroelectricity in PbTiO3 thin films: A first principles approach
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