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

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

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

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

Northwestern University

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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 language	English
Title of host publication	Ferroelectrics
Pages	279-289
Number of pages	11
Volume	164
Edition	1-3
Publication status	Published - 1995
Event	Proceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics - Williamsburg, VA, USA Duration: Feb 6 1994 → Feb 8 1994

Other

Other	Proceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics
City	Williamsburg, VA, USA
Period	2/6/94 → 2/8/94

ASJC Scopus subject areas

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

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title = "LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3",

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.",

author = "Mryasov, {O. N.} and Novikov, {D. L.} and Freeman, {Arthur J}",

year = "1995",

language = "English",

volume = "164",

pages = "279--289",

booktitle = "Ferroelectrics",

edition = "1-3",

note = "Proceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics ; Conference date: 06-02-1994 Through 08-02-1994",

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TY - CHAP

T1 - LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3

AU - Mryasov, O. N.

AU - Novikov, D. L.

AU - Freeman, Arthur J

PY - 1995

Y1 - 1995

N2 - 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.

AB - 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.

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BT - Ferroelectrics

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Y2 - 6 February 1994 through 8 February 1994

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