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- W2007659008 abstract "Using a first-principles approach based on density-functional theory, we find that a large tetragonal strain can be induced in ${mathrm{PbTiO}}_{3}$ by application of a negative hydrostatic pressure. The structural parameters and the dielectric and dynamical properties are found to change abruptly near a crossover pressure, displaying a ``kinky'' behavior suggestive of proximity to a phase transition. Analogous calculations for ${mathrm{BaTiO}}_{3}$ show that the same effect is also present there, but at much higher negative pressure. We investigate this unexpected behavior of ${mathrm{PbTiO}}_{3}$ and discuss an interpretation involving a phenomenological description in terms of a reduced set of relevant degrees of freedom." @default.
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- W2007659008 date "2003-10-13" @default.
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- W2007659008 title "Anomalous enhancement of tetragonality in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>PbTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>induced by negative pressure" @default.
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- W2007659008 doi "https://doi.org/10.1103/physrevb.68.144105" @default.
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