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Phys Rev Lett. 2012 Dec 14;109(24):247601. Epub 2012 Dec 10.

Ferroelectric instability under screened Coulomb interactions.

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1
Department of Physics and Astronomy & Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588, USA. tsymbal@unl.edu

Abstract

We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO(3), we demonstrate that ferroelectric displacements are sustained up to the critical concentration of 0.11 electron per unit cell volume. This result is consistent with experimental observations and reveals that the ferroelectric phase and conductivity can coexist. Our investigations show that the ferroelectric instability requires only a short-range portion of the Coulomb force with an interaction range of the order of the lattice constant. These results provide a new insight into the origin of ferroelectricity in displacive ferroelectrics and open opportunities for using doped ferroelectrics in novel electronic devices.

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