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arXiv · 1601.01472

Ferroelectric phenomena in CdSnO3: a first-principles study

A. I. Lebedev
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Abstract

The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of distorted phases in $\alpha$-CdSnO$_3$ are surprisingly similar to the corresponding spectra of CdTiO$_3$. The ground state of $\alpha$-CdSnO$_3$ is the ferroelectric $Pbn2_1$ phase; the energy gain accompanying the phase transition from the nonpolar $Pbnm$ phase to this phase is $\sim$30 meV and the spontaneous polarization in it is 0.25 C/m$^2$. An analysis of the eigenvector of the ferroelectric mode in $\alpha$-CdSnO$_3$ and calculations of the partial densities of states indicates that the ferroelectric instability in this crystal, which does not contain $d$ transition elements, is associated with the formation of a covalent bonding between Cd and O atoms.

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A. I. Lebedev. 2016-01-07. Ferroelectric phenomena in CdSnO3: a first-principles study. https://doi.org/10.1134/s1063783409090182

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