Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3)

Riku Oja; Karen Johnston; Johannes Frantti; Risto M. Nieminen

doi:10.1103/PhysRevB.78.094102

Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3)

Riku Oja, Karen Johnston, Johannes Frantti, Risto M. Nieminen

Chemical And Process Engineering

Research output: Contribution to journal › Article › peer-review

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Abstract

The phase transition behavior of PbTiO(3) and BaTiO(3) under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO(3) undergoes phase transitions from a single Cm phase, through R3m and then to R (3) over barm. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R (3) over barm phase.

Original language	English
Article number	094102
Number of pages	6
Journal	Physical Review B: Condensed Matter and Materials Physics
Volume	78
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.78.094102
Publication status	Published - Sep 2008

Keywords

enhancement
batio3/srtio3 superlattices
thin-films
augmented wave-method
polarization
phase-transitions
ferroelectric perovskites

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title = "Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3)",

abstract = "The phase transition behavior of PbTiO(3) and BaTiO(3) under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO(3) undergoes phase transitions from a single Cm phase, through R3m and then to R (3) over barm. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R (3) over barm phase.",

keywords = "enhancement, batio3/srtio3 superlattices, thin-films, augmented wave-method, polarization, phase-transitions, ferroelectric perovskites",

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AU - Johnston, Karen

AU - Frantti, Johannes

AU - Nieminen, Risto M.

PY - 2008/9

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N2 - The phase transition behavior of PbTiO(3) and BaTiO(3) under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO(3) undergoes phase transitions from a single Cm phase, through R3m and then to R (3) over barm. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R (3) over barm phase.

AB - The phase transition behavior of PbTiO(3) and BaTiO(3) under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO(3) undergoes phase transitions from a single Cm phase, through R3m and then to R (3) over barm. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R (3) over barm phase.

KW - enhancement

KW - batio3/srtio3 superlattices

KW - thin-films

KW - augmented wave-method

KW - polarization

KW - phase-transitions

KW - ferroelectric perovskites

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DO - 10.1103/PhysRevB.78.094102

M3 - Article

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JO - Physical Review B: Condensed Matter and Materials Physics

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