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The effect of strain on the electronic and optical properties of ATaO2N (A = Ca, Sr and Ba) is investigated using the first-principles hybridization functional calculations. The electronic and optical properties under the strains of − 8 to + 8% in (100) and (010) directions are investigated. The results demonstrate that the band energy gap, band edges, absorption, reflectivity, and refractive index...
The perovskite-type SrTiO3 is an excellent photocatalyst for water splitting under ultraviolet light and the photocatalytic activity can be improved by the doped elements. In this paper, the effects of the different Si-doped ways on SrTiO3 are explored using the first-principles hybrid density functional theory calculations. The Si atom replacing Sr, Ti, and both atoms are considered. The calculated...
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