Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT

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Abstract

Combining the SCAN and mBJ-LDA meta-GGA functionals of DFT facilitates accurate and efficient computation of physical properties of photocatalysts which is either comparable or better than computationally expansive hybrid functionals or GW methods.

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Zulfiqar et al. (Fri,) studied this question.

synapsesocial.com/papers/69dd25fc3ffc04feac133602 https://doi.org/https://doi.org/10.1039/d0tc05964a

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