Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO₃/A'GaO₃ superlattices
Song, Nayoung · Rondinelli, James M. · Kim, Bog G.
Original · EN
The effect of octahedral tilting on the acentric structural transitions in AGaO₃/A'GaO₃ [001], [110], and [111] superlattices (A, A' = La, Pr, Nd) is studied using density functional theory. We find the displacive transitions are driven by two octahedral rotations modes (a⁻a⁻c⁰ and a⁰a⁰c⁺ tilting), with amplitudes that depend on the A and A' chemistry and cation ordering direction. We find the ground states 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.
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