Properties of Pb(Zr,Ti)O${}_3$ ultrathin films under stress-free and open-circuit electrical boundary conditions

Abstract

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 <010> and <110> 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.

arXiv comment11 pages, 3 figures

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Cited by in corpus (7)

• Ferroelectricity in ultra-thin perovskite films
• Colloquium: Physical properties of group-IV monochalcogenide monolayers
• Unusual polarization patterns in flat epitaxial ferroelectric nanoparticles
• Surface reconstruction and ferroelectricity in PbTiO${}_3$ thin films
• Short-circuit boundary conditions in ferroelectric PbTiO${}_3$ thin films
• A ferroelectric problem beyond the conventional scaling law
• Ground-state structure of KNbO${}_3$/KTaO${}_3$ superlattices: Array of nearly independent ferroelectrically ordered planes