Subtleness of TiO2 phase stability

Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error

This publication in the Journal of Chemical Physics details the work from current and past (Yubo Zhang) group members as well as our collaborator Bing Xiao at Xi’an Jiaotong University. In this we show that the SCAN density functional can, for the first time, provide a qualitative description of experimental phase stabilities of TiO2 in

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