most citedInvestigating Polaron Formation in Anatase and Brookite TiO2 by Density Functional Theory with Hybrid-Functional and DFT + U Methods

48 citations · 48 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2019★ 48 cited

Investigating Polaron Formation in Anatase and Brookite TiO2 by Density Functional Theory with Hybrid-Functional and DFT + U Methods

Jeffrey Roshan De Lile, Sung Gu Kang, Young-A Son +1

Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard o…