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• W2808936243 abstract "Perovskite-structured $mathrm{AgNb}{mathrm{O}}_{3}$ is a promising lead-free ferroelectric material that at room temperature exhibits weak ferroelectric behavior with a large polarization under an applied electric field. Here we report first-principles molecular dynamics (FPMD) simulations of monocrystalline $mathrm{AgNb}{mathrm{O}}_{3}$ over a range of temperatures to examine the microscopic polarization-switching mechanism. Polarization switching is found to occur at temperatures around 200 K and above; regardless of whether the simulations commence from the antiferroelectric Pbcm structure or ferroelectric $Pmc{2}_{1}$ structure, above 200 K the crystal fluctuates between the two forms. The FPMD are consistent with the coexistence of the two phases at room temperature, which can explain the mixed ferroelectric/antiferroelectric behavior, such as double P-E hysteresis loops, observed experimentally." @default.
• W2808936243 created "2018-06-29" @default.
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• W2808936243 date "2018-06-20" @default.
• W2808936243 modified "2023-10-18" @default.
• W2808936243 title "Polarization fluctuations in the perovskite-structured ferroelectric <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>AgNb</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W2808936243 doi "https://doi.org/10.1103/physrevb.97.224104" @default.
• W2808936243 hasPublicationYear "2018" @default.
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