Abstract
To study the possible occurrence of the ferroelectric-paraelectric phase transition in the monoclinic LiVO3, which remains experimentally ambiguous, we performed first-principles computation of the structural, dielectric, and dynamical properties of LiVO3 in its high-temperature paraelectric structure of C2/c symmetry. The results show that LiVO3 exhibits three unstable phonon modes, which, after their condensation, lead to more stable phases of lower symmetry. The obtained ground state phase is a non-polar phase of P21/c symmetry. However, the condensation of a low-frequency mode obtained at 14 cm−1 leads to the ferroelectric phase of Cc symmetry, which confirms the possible occurrence of the ferroelectric-paraelectric phase transition that can be controlled then by applying an external parameter.
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