LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3

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

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

Abstract

Hydrostatic pressure induced structural and phase transformations in PbTiO3 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 approximately 1.0 GPa. The a lattice constant is found to expand below approximately 1.0 GPa at the rate 1.4×10-3 angstroms(GPa)-1 and to decrease above approximately 1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near approximately 1.0 GPa.

Original languageEnglish
Title of host publicationFerroelectrics
Pages279-289
Number of pages11
Volume164
Edition1-3
Publication statusPublished - 1995
EventProceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics - Williamsburg, VA, USA
Duration: Feb 6 1994Feb 8 1994

Other

OtherProceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics
CityWilliamsburg, VA, USA
Period2/6/942/8/94

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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    Mryasov, O. N., Novikov, D. L., & Freeman, A. J. (1995). LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3. In Ferroelectrics (1-3 ed., Vol. 164, pp. 279-289)