Effect of cation arrangement on the electronic structures of the perovskite solid solutions <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML"><msub><mrow><mo>(</mo><mi>SrTiO</mi></mrow><mn>3</mn></msub><mo>)</mo><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mrow><mo…

The electronic structures of ${[\mathrm{SrTiO}}_{3}]{}_{1\ensuremath{-}x}{[\mathrm{LaCrO}}_{3}]{}_{x}$ perovskite solid solutions are studied using hybrid density functional calculations to investigate their potential photocatalytic activity. The introduction of ${\mathrm{Cr}}^{3+}$ into ${\mathrm{SrTiO}}_{3}$ not only creates occupied states inside the band gap but can adversely narrow the conduction band. However, if ${\mathrm{Cr}}^{3+}$ and ${\mathrm{Ti}}^{4+}$ ions are segregated in alternating [001] layers, the conduction band remains highly dispersive. This suggests that the electronic structure can be tuned by controlling the cation arrangement. We predict that ${[\mathrm{SrTiO}}_{3}]{}_{0.5}{[\mathrm{LaCrO}}_{3}]{}_{0.5}$ with alternating ${\mathrm{TiO}}_{2}$ and ${\mathrm{CrO}}_{2}$ layered along the [001] direction, which has not been experimentally realized yet, will exhibit strong absorption of visible light response and excellent electronic transport properties.