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.

*KCP, YWL and VRC acknowledge financial support from the LDRD program at ORNL. SFY and ME were supported by the U.S. DOE, Office of Science, BES, MSED. The authors acknowledge computational resources provided by NERSC and OLCF.

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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