paper

Design of a low band gap oxide ferroelectric: Bi $_{6}$ Ti $_{4}$ O $_{17}$

arXiv:1011.5089 · doi:10.1209/0295-5075/94/37006

Abstract

A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first principles studies of the hypothetical compound Bi $_{6}$ Ti $_{4}$ O $_{17}$ , which is an alternate stacking of the ferroelectric Bi $_{4}$ Ti $_{3}$ O $_{12}$ . We find that this compound is ferroelectric, similar to Bi $_{4}$ Ti $_{3}$ O $_{12}$ although with a reduced polarization. Importantly, calculations of the electronic structure with the recently developed functional of Tran and Blaha yield a much reduced band gap of 1.83 eV for this material compared to Bi $_{4}$ Ti $_{3}$ O $_{12}$ . Therefore, Bi $_{6}$ Ti $_{4}$ O $_{17}$ is predicted to be a low band gap ferroelectric material.

Design of a low band gap oxide ferroelectric: Bi6​Ti4​O17​

Abstract

Design of a low band gap oxide ferroelectric: Bi $_{6}$ Ti $_{4}$ O $_{17}$