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Jia-Zhen Qiu

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Open access Sep 2026

Electronic structure reconstruction and low-energy optical response in La/Co-codoped BaTiO3: a first-principles study

BaTiO3 is a lead-free perovskite whose wide band gap limits its response to lower-energy photons. Spin-polarized GGA + U calculations were used here to examine the effect of simultaneous La substitution at Ba sites and Co substitution at Ti sites. For the La/Co-codoped model, the calculated gap decreases from 2.1728 eV...

Jia-Zhen Qiu, Chuang Li, Chong-Yang Zhang et al. · 0 citations

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