Properties of Pb(Zr,Ti)O3_3 ultrathin films under stress-free and open-circuit electrical boundary conditions

A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr$_{1-x}$Ti$_{x}$)O$_3$ thin films that are under stress-free and open-circuit boundary conditions. Their low-temperature spontaneous polarization never vanishes down to the minimal thickness, and continuously rotates between the in-plane and directions when varying the Ti composition around x=0.50. Such rotation dramatically enhances piezoelectricity and dielectricity. Furthermore, the order of some phase transitions changes when going from bulk to thin films.Comment: 11 pages, 3 figure

Dependence of Curie temperature on the thickness of an ultrathin ferroelectric film

International audienceThe thickness dependency of the Curie temperature in stress-free Pb Zr0.5Ti0.5 O3 ultrathin films under open-circuit conditions is revealed from the computation of some nontrivial statistical quantities such as fourth-order cumulants , via a first-principles-based technique. For thicknesses above 16 Å, this dependency follows the usual finite-size scaling law with a critical exponent that is consistent with the one associated with the three-dimensional-random-Ising universality class. On the other hand, the Curie temperature-versus-film's thickness curve deviates from this scaling law below 12 Å while being rather well described by an empirical equation down to 8 Å