Polarization effect on the growth of Pt thin films on PbTiO$_3$ (100) surfaces

ORAL

Abstract

Results of Density Functional Theory calculations performed on Pt thin films grown on PbTiO$_3$ (100) Ferroelectric (FE) ideal surface terminations are discussed. We analyze the effect of the ferroelectric polarization on the metal-oxide interface and how this in turn influences the growth of Pt thin films on PbTiO$_3$. Our results suggest a preferential stacking ordering for the Pt layers that depends on the polarization of the surface: The \textbf{\textit{hollow}}-top-hollow... arrangement is preferred over the \textbf{\textit{top}}-hollow-top... registry for the positive (P$^+$) polarization surface; however, this predilection is reversed for the negative (P$^-$) polarization surface. The effect of strain in the adsorption of Pt layers will also be discussed. This polarization-dependent preference for the adsorption of Pt layers onto FE surfaces could be of interest in understanding the mechanism of polarization fatigue.

*The authors acknowledge support from the AFOSR under Grant FA9550-07-1-0397, from the DOE under Grant DE-FG02-07ER15920, and computational support from the HPCMO

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Authors

  • Miguel Angel Mendez Polanco

  • Ilya Grinberg

    • University of Pennsylvania

  • Wissam Al-Saidi

    • Department of Chemical and Petroleum Engineering , University of Pittsburgh, Pittsburgh, PA 15261

  • Andrew Rappe

    • The Makineni Theoretical Laboratories, Deparment of Chemistry, University of Pennsylvania
    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323
    • University of Pennsylvania
    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA