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First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO$_3$ under Electric Boundary Conditions
Ferroelectric and antiferroelectric phases of LiTaO$_3$ compete under different electric boundary conditions. First-principles density-functional calculations show that the high-symmetry reference structure supports two relevant unstable $Γ$ modes: a polar $A_{2u}$ mode at $181i$ cm$^{-1}$ that cond
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