First-principles study of the ferroelectric Aurivillius phase Bi2WO6

Details First-principles study of the ferroelectric Aurivillius phase Bi2WO6 First-principles study of the ferroelectric Aurivillius phase Bi2WO6

2012-04-03

arxiv.org/abs/1204.0671v2

Physics

Condensed Matter

Materials Science

13 pages, 6 figures, Supplementary information available upon request

Scientific paper

In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first principles calculations of the dielectric and dynamical properties on two possible high-temperature paraelectic structures: the monoclinic phase of A2/m symmetry observed experimentally and the tetragonal phase of I4/mmm symmetry, common to most Aurivillius phase components. Both paraelectric structures exhibits various unstable modes, which after their condensation bring the system toward more stable structures of lower symmetry. The calculations confirms that, starting from the paraelectric A2/m phase at high temperature, the system must undergo a reconstructive transition to reach the P2_1ab ferroelectric ground state.

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