Studying the finite temperature properties of ferroelectrics

ORAL

Abstract

ABO3 perovskite ferroelectrics, as well as their solid solutions, exhibit rich transitional behavior patterns that can be exploited, e.g., to obtain large piezoelectric and dielectric responses. Due to the complexity of the phase diagrams of these materials, mesoscale-level parameterizations capable of accurately reproducing their finite temperature properties are difficult to develop. Furthermore, obtaining such parameters from first principles calculations is complicated by the large number of available exchange correlation (XC) functionals. We investigate the influence of XC functionals on the prediction accuracy of ferroelectric phase transitions in PbTiO3. LDA, PBE, PBEsol and vdW-DF-C09 XC functionals are evaluated utilizing constant-temperature molecular dynamics, in comparison with Wang-Landau (WL) Monte Carlo and Replica Exchange WL simulations. We find that LDA, PBEsol and vdW-C09 provide good estimates of physical properties near the phase transition, as compared with experiments, while PBE significantly overestimates the transition temperature.

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Presenters

  • Krishna Chaitanya Pitike

    Materials Science and Technology Division, Oak Ridge National Laboratory

Authors

  • Krishna Chaitanya Pitike

    Materials Science and Technology Division, Oak Ridge National Laboratory

  • Ying Wai Li

    National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, National Center of Computational Sciences, Oak Ridge National Laboratory

  • Simuck F Yuk

    Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory

  • Markus Eisenbach

    National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, National Center of Computational Sciences, Oak Ridge National Laboratory, Oak Ridge Natioinal Laboratory

  • Serge M Nakhmanson

    Department of Materials Science and Engineering, University of Connecticut, Materials Science and Engineering, University of Connecticut

  • Valentino R. Cooper

    Oak Ridge National Laboratory, Materials Science and Technology Division, Oak Ridge National Laboratory