Electronic Structure

How were electronic structure properties computed?

Band gaps are computed using Pymatgen's EIGENVAL parser, which uses the Kohn-Sham eigenvalues to compute the energy gap. In all cases, the displayed band gap is from a self-consistent calculation. We note that band gaps using the PBE functional are typically underpredicted compared to experiment. Although available for only a portion of the QMOF Database, band gaps calculated with the HSE06 functional are likely to be more accurate.

Density of states: TBD.

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