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• W2078485370 abstract "Density-functional calculations are performed to study the effect of epitaxial strain on PbZrO${}_{3}$. We find a remarkably small energy difference between the epitaxially strained polar $R3c$ and nonpolar Pbam structures over the full range of experimentally accessible epitaxial strains $ensuremath{-}3%ensuremath{leqslant}ensuremath{eta}ensuremath{leqslant}4%$. While ferroelectricity is favored for all compressive strains, for tensile strains the small energy difference between the nonpolar ground state and the alternative polar phase yields a robust antiferroelectric ground state. The coexistence of ferroelectricity and antiferroelectricity observed in thin films is attributed to a combination of strain and depolarization field effects." @default.
• W2078485370 created "2016-06-24" @default.
• W2078485370 creator A5002883086 @default.
• W2078485370 creator A5077912053 @default.
• W2078485370 date "2013-11-25" @default.
• W2078485370 modified "2023-09-26" @default.
• W2078485370 title "Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>from first principles" @default.
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• W2078485370 doi "https://doi.org/10.1103/physrevb.88.180102" @default.
• W2078485370 hasPublicationYear "2013" @default.
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