Zero Temperature Quantities Controlling the Ferroelectric Curie Temperature.

ORAL

Abstract

Ferroelectric materials show spontaneous, reversible ionic displacement and induced spontaneous electrical polarization below the Curie temperature, TC. The displaced charge density can directly couple to an external electrical field with applications in SONAR, electromechanical energy harvesting, and transduction. The elastic properties of a materials may contain information associated with local distortion and provide qualitative descriptors for temperature effects. Using AFLOWπ, we have implemented and tested the accuracy of the Lagrangian methodology of elastic constants for selected alkali halides with NaCl and CsCl structure and for selected rocksalt carbides and nitrides. We expanded this approach to a few ferroelectric materials in the perovskite family. Data available through the AFLOWLIB and other repositories were used to establish correlations between zero temperature quantities and the experimentally observed TC. We will discuss the results of our statistical analysis and how low zero temperature descriptors such as ionic displacement and elastic constants can be used to accelerate materials discovery and design in the technologically important class of ferroelectrics.

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Presenters

  • Sharad Mahatara

    Department of Physics, New Mexico State University, Las Cruces NM, USA, Department of Physics, Central Michigan University, Mount Pleasant MI, USA

Authors

  • Sharad Mahatara

    Department of Physics, New Mexico State University, Las Cruces NM, USA, Department of Physics, Central Michigan University, Mount Pleasant MI, USA

  • Andrew Supka

    Department of Physics, Central Michigan University, Mount Pleasant MI, USA

  • Boris Kiefer

    New Mexico State University, Department of Physics, New Mexico State University, Las Cruces NM, USA, New Mexico State Univ

  • Troy Lyons

    Department of Physics, Central Michigan University, Mount Pleasant MI, USA

  • Laalitha Liyanage

    Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA

  • Pino D'Amico

    CNR-NANO Research Center S3, Via Campi 213/a 41125 Modena, Italy

  • Rabih Al Rahal Al Orabi

    Department of Physics, Central Michigan University, Mount Pleasant MI, USA

  • Priya Gopal

    Department of Physics, Central Michigan University, Mount Pleasant MI, USA

  • Cromac Toher

    Materials Science, Electrical Engineering, Physics and Department of Chemistry, Duke University

  • Arrigo Calzolari

    Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA

  • Stefano Curtarola

    Materials Science, Electrical Engineering, Physics and Department of Chemistry, Duke University

  • Marco Buongiorno Nardelli

    Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University

  • Marco Fornari

    Department of Physics, Central Michigan University, Mount Pleasant MI, USA, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University