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Journal of Materials Science

, Volume 54, Issue 11, pp 8381–8400 | Cite as

Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

  • Krishna Chaitanya PitikeEmail author
  • Nasser Khakpash
  • John Mangeri
  • George A. RossettiJr.
  • Serge M. NakhmansonEmail author
Computation and theory

Abstract

A general approach for fitting Landau–Devonshire thermodynamic potentials directly from first principles is developed for simple displacive ferroelectric perovskite materials. As the first step, a \(\hbox {PbTiO}_3\) potential is parameterized completely from density functional theory calculations as a test case, under the only assumption that the transition between the non-polar and polar phases is of first order. The utility of this approach is assessed by comparing quantities characterizing the phase transition, dielectric and piezoelectric properties and equibiaxial strain–temperature phase diagrams with the predictions of several thermodynamic potentials parameterized from experimental data. In the second step, a similar parameterization is generated for a fictitious polar perovskite \(\hbox {SnTiO}_{3}\), enabling us to predictively evaluate an approximate ‘equibiaxial strain–temperature–spontaneous polarization’ phase diagram for its thin films.

Notes

Acknowledgements

The authors acknowledge partial support from the National Science Foundation (DMR 1309114). KCP is grateful to Neha Gadigi for help with coding and to S. Pamir Alpay, and Valentino R. Cooper for useful discussions.

Supplementary material

10853_2019_3439_MOESM1_ESM.pdf (1.6 mb)
Supplementary material 1 (pdf 1644 KB)

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Authors and Affiliations

  1. 1.Department of Materials Science & Engineering, and Institute of Materials ScienceUniversity of ConnecticutStorrsUSA
  2. 2.Materials Science and Technology DivisionOak Ridge National LaboratoryOak RidgeUSA
  3. 3.Institute of PhysicsCzech Academy of SciencesPrague 8Czech Republic
  4. 4.Department of PhysicsUniversity of ConnecticutStorrsUSA

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