Lda calculations of the pressure induced structural changes and phase transitions in pbti03

O. N. Mryasov, D. L. Novikov, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

Abstract

Hydrostatic pressure induced structural and phase transformations in PbTi03 were investigated by means of all-electron total energy local density full potential LMTO calculations for the entire structural parameter space of the ferroelectric state. The calculated equilibrium structural parameters, compressibilities and their pressure dependence are found to be in reasonable agreement with available experimental data. The zero-temperature tetragonal-cubic phase transition is estimated to occur at a pressure of 16.4 GPa. Results for the lattice constants reveal an anomalous pressure dependence of the spontaneous strain near a pressure of -1.0 GPa. The a lattice constant is found to expand below -1.0 GPa at the rate 1.4 x 10 ~3 A(GPa)-1 and to decrease above ~1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near -1.0 GPa.

Original languageEnglish
Pages (from-to)279-289
Number of pages11
JournalFerroelectrics
Volume164
Issue number1
DOIs
Publication statusPublished - Feb 1 1995

Keywords

  • anisotropic compressibility
  • Hydrostatic pressure
  • spontaneous strain

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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