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Design of a low band gap oxide ferroelectric: BiTiO
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 BiTiO, which is an alternate stacking of
the ferroelectric BiTiO. We find that this compound is
ferroelectric, similar to BiTiO 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 BiTiO. Therefore,
BiTiO is predicted to be a low band gap ferroelectric material