Fig. 2 | Nature Communications

Fig. 2

From: Origin of band gaps in 3d perovskite oxides

Fig. 2

Summary of the properties (electronic configurations, space group symmetry, metal vs. insulator behavior, spin order, Goldschmidt tolerance factor, mode of gapping, energy differences between the different magnetic solutions, bandgap, and magnetic moments) of oxide perovskites with unpaired electronic d shell configurations tested in our simulations. Green (red) tick marks refer to DFT success (failure) to reproduce the experimental observations available in the literature. For the high-temperature phase, the results of the nonmagnetic approximation to PM are provided in parenthesis

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