Design of a low band gap oxide ferroelectric: Bi$_6$Ti$_4$O$_{17}$

Details Design of a low band gap oxide ferroelectric: Bi$_6$Ti$_4$O$_{17}$ Design of a low band gap oxide ferroelectric: Bi$_6$Ti$_4$O$_{17}$

2010-11-23

arxiv.org/abs/1011.5089v2

EPL 94, 37006 (2011)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1209/0295-5075/94/37006

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.

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