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cond-mat.mtrl-sci2018

Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Gopalakrishnan Sai Gautam, Emily A. Carter

Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we inve…