Abstract
We use first-principles density-functional-theory calculations to investigate the ground state structures of $\text{Ba}({\text{Ti}}_{1\ensuremath{-}x}{\text{Ce}}_{x}){\text{O}}_{3}$ solid solutions containing Pd. Previous studies have shown that the properties of ${\text{BaTiO}}_{3}$, a Pb-free ferroelectric $AB{\text{O}}_{3}$ perovskite, can be tailored via $B$-site substitution. In the present study, we substitute Ce for Ti to increase the overall volume of the perovskite, to then accommodate an O-vacancy-stabilized Pd substitution. Using the $\text{LDA}+U$ method, we predict that these proposed materials will display a decreased band gap compared to ${\text{BaTiO}}_{3}$ while maintaining polarization. These features, combined with their environmentally friendly characteristics make these materials promising candidates for use as semiconducting ferroelectrics in solar-energy conversion devices.
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