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arXiv · 2102.02451

The critical role of stereochemically active lone pair in introducing high temperature ferroelectricity

Rafikul Ali Saha·Anita Halder·Desheng Fu·Mitsuru Itoh·Tanusri Saha-Dasgupta·Sugata Ray
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Abstract

In this paper a comparative structural, dielectric and magnetic study of two langasite compounds Ba$_3$TeCo$_3$P$_2$O$_{14}$ (absence of lone pair) and Pb$_3$TeCo$_3$P$_2$O$_{14}$ (Pb$^{2+}$ 6$s^2$ lone pair) have been carried out to precisely explore the development of room temperature spontaneous polarization in presence of stereochemically active lone pair. In case of Pb$_3$TeCo$_3$P$_2$O$_{14}$, mixing of both Pb 6$s$ with Pb 6$p$ and O 2$p$ help the lone pair to be stereochemically active. This stereochemically active lone pair brings a large structural distortion within the unit cell and creates a polar geometry, while Ba$_3$TeCo$_3$P$_2$O$_{14}$ compound remains in a nonpolar structure due to the absence of any such effect. Consequently, polarization measurement under varying electric field confirms room temperature ferroelectricity for Pb$_3$TeCo$_3$P$_2$O$_{14}$, which was not the case of Ba$_3$TeCo$_3$P$_2$O$_{14}$. Detailed study was carried out to understand the microscopic mechanism of ferroelectricity which revealed the exciting underlying activity of poler TeO$_6$ octahedral unit as well as Pb-hexagon.

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Rafikul Ali Saha, Anita Halder, Desheng Fu, Mitsuru Itoh, Tanusri Saha-Dasgupta, Sugata Ray. 2021-02-04. The critical role of stereochemically active lone pair in introducing high temperature ferroelectricity. https://arxiv.org/abs/2102.02451

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