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

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

doi:10.1080/00150199508221850

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

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

Northwestern University

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	279-289
Number of pages	11
Journal	Ferroelectrics
Volume	164
Issue number	1
DOIs	https://doi.org/10.1080/00150199508221850
Publication status	Published - 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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10.1080/00150199508221850

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title = "Lda calculations of the pressure induced structural changes and phase transitions in pbti03",

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.",

keywords = "anisotropic compressibility, Hydrostatic pressure, spontaneous strain",

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

note = "Funding Information: We are grateful to A. V. Postnikov and A. 1. Liechtenstein for helpful discussions and to M. Methfessel for his FLMTO code. One of us (0.N. M.) is grateful to the National Research Council for support under its C.A.S.T. program and to R. Stucky for hospitality. Work at Northwestern University was supported by the U.S. Department of Energy (Grant No. DE-FG-02-88-ER45372 and by a grant of computer time at the National Energy Research Supercomputer Center at Lawrence Livermore National Laboratory).",

year = "1995",

month = feb,

day = "1",

doi = "10.1080/00150199508221850",

language = "English",

volume = "164",

pages = "279--289",

journal = "Ferroelectrics",

issn = "0015-0193",

publisher = "Taylor and Francis Ltd.",

number = "1",

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TY - JOUR

T1 - Lda calculations of the pressure induced structural changes and phase transitions in pbti03

AU - Mryasov, O. N.

AU - Novikov, D. L.

AU - Freeman, A. J.

N1 - Funding Information: We are grateful to A. V. Postnikov and A. 1. Liechtenstein for helpful discussions and to M. Methfessel for his FLMTO code. One of us (0.N. M.) is grateful to the National Research Council for support under its C.A.S.T. program and to R. Stucky for hospitality. Work at Northwestern University was supported by the U.S. Department of Energy (Grant No. DE-FG-02-88-ER45372 and by a grant of computer time at the National Energy Research Supercomputer Center at Lawrence Livermore National Laboratory).

PY - 1995/2/1

Y1 - 1995/2/1

N2 - 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.

AB - 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.

KW - anisotropic compressibility

KW - Hydrostatic pressure

KW - spontaneous strain

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