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|Title:||Design of a low band gap oxide ferroelectric: Bi6Ti 4O17|
|Authors:||Xu, B. |
|Source:||Xu, B., Singh, D.J., Cooper, V.R., Feng, Y.P. (2011-05). Design of a low band gap oxide ferroelectric: Bi6Ti 4O17. EPL 94 (3) : -. ScholarBank@NUS Repository. https://doi.org/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 Bi6Ti4O17, which is an alternate stacking of the ferroelectric Bi4Ti3O 12. We find that this compound is ferroelectric, similar to Bi 4Ti3O12 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 Bi4Ti3O12. Therefore, Bi6Ti4O17 is predicted to be a low band gap ferroelectric material. Copyright © 2011 EPLA.|
|Appears in Collections:||Staff Publications|
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