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• W2079395835 abstract "The effect of octahedral tilting on the acentric structural transitions in $Amathrm{Ga}{mathrm{O}}_{3}/{A}^{ensuremath{'}}mathrm{Ga}{mathrm{O}}_{3}$ [001], [110], and [111] superlattices $(A,{A}^{ensuremath{'}}=mathrm{La},mathrm{Pr},mathrm{Nd})$ is studied using density functional theory. We find the displacive transitions are driven by two octahedral rotations modes (${a}^{ensuremath{-}}{a}^{ensuremath{-}}{c}^{0}$ and ${a}^{0}{a}^{0}{c}^{+}$ tilting) with amplitudes that depend on the $A$ and ${A}^{ensuremath{'}}$ chemistry and cation ordering directions. We find the ground-state structures of the [001] and [111] ordered superlattices are polar. The coupling of octahedral tilting modes through a hybrid improper ferroelectric mechanism induces the polar displacements and produces the macroscopic electric polarizations. Our layer decomposed polarization analysis explains the magnitude of the polarization values along the ordering directions." @default.
• W2079395835 created "2016-06-24" @default.
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• W2079395835 date "2015-04-13" @default.
• W2079395835 modified "2023-09-27" @default.
• W2079395835 title "Noncentrosymmetric structural transitions in ultrashort ferroelectric<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mrow><mml:mi>A</mml:mi><mml:mi>Ga</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow><mml:mo>/</mml:mo><mml:mrow><mml:msup><mml:mi>A</mml:mi><mml:mo>′</mml:mo></mml:msup><mml:mi>Ga</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:mrow></mml:math>superlattices" @default.
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• W2079395835 doi "https://doi.org/10.1103/physrevb.91.134104" @default.
• W2079395835 hasPublicationYear "2015" @default.
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