Fig. 2 | Scientific Reports

Fig. 2

From: Misrepresentation of thermal stability across different oxidation states of copper compounds by SCAN meta-GGA functionals

Fig. 2

The phase stability of CuO and Cu2O as function of chemical potential obtained with experiment and DFT calculations with PBE + U and SCAN + U functionals. The phase stabilities with (a) PBE, (b) PBE + U (Ueff = 8 eV), (c) SCAN, and (d) SCAN + U (Ueff = 5 eV). The circles denote intersection points where the relative stability of CuO and Cu2O changes. (e) The Ueff parameter dependence of the intersection points predicted by PBE + U, SCAN + U and r2SCAN + U functionals.

Back to article page