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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 understress-free and open-circuit boundary conditions. Their low-temperaturespontaneous polarization never vanishes down to the minimal thickness, andcontinuously rotates between the in-plane <010> and <110> directions whenvarying the Ti composition around x=0.50. Such rotation dramatically enhancespiezoelectricity and dielectricity. Furthermore, the order of some phasetransitions changes when going from bulk to thin films.Comment: 11 pages, 3 figure

physical review. b, condensed matter and materials physics

Properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Pb</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mi mathvariant="normal">Zr</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal">Ti</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>ultrathin films under stress-free and open-circuit electrical boundary conditions

Properties ofPb(Zr,Ti)O3ultrathin films under stress-free and open-circuit electrical boundary conditions