Fig. 2: Band gap vs. μ.
From: Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
Band gaps as calculated by range-separated hybrid functionals with a αs = 0.25 and b αs = 1 as a function of μ for the 26 materials investigated, in comparison with experimental values. Data points for the same material are fitted to a linear relationship as indicated by the dashed lines. The experimental band gaps are then mapped to the fitted function. For ZnO, CaO, and BN in (a), the dependence of band gap on μ is so weak that such a mapping produces μ values beyond reasonable range and therefore the corresponding points are not shown. The vertical black line represents the results obtained with the fixed value of 0.71 bohr−1 for μ.
