Reference : Ferroelectricity in PbTiO3 thin films: A first principles approach
Scientific journals : Article
Engineering, computing & technology : Materials science & engineering
Ferroelectricity in PbTiO3 thin films: A first principles approach
Rabe, K. M. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Journal of Electroceramics
Kluwer Academic Publ
Yes (verified by ORBi)
[en] ferroelectricity ; thin films ; perovskites ; lattice instabilities ; first principles
[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.
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