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First-Principles Study of Pyroxene Structure LiVO3 | Abstract
Journal of Physical Chemistry & Biophysics

Journal of Physical Chemistry & Biophysics
Open Access

ISSN: 2161-0398

+44 20 3868 9735

Abstract

First-Principles Study of Pyroxene Structure LiVO3

Mohamed Khedidji*

In order to study the possible occurrence of the ferroelectric-paraelectric phase transition in the monoclinic LiVO3, which remains experimentally ambiguous, we performed first-principles computations 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 low symmetry. The obtained ground state phase is not ferroelectric, it 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 that the ferroelectric- paraelectric phase transition is possible for monoclinic LiVO3, which can then be controlled by applying an external parameter.

Published Date: 2022-03-14; Received Date: 2022-02-11