Ferroelectric Instability under Screened Coulomb Interactions

Abstract

We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, 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.

4 pages, 5 figures with 5 pages of supplementary material

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Cited by in corpus (7)

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• Electric control of spin injection into a ferroelectric semiconductor
• Interface control of ferroelectricity in LaNiO3-BaTiO3 superlattices
• Impact of Ferroelectric Distortion on Thermopower in BaTiO3
• Multiferroic interfaces composed of d0 perovskites oxides