Electronic band gaps corrections using total energy with DFT/LDA-½ quasi-particle approximation
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DOI: 10.1016/j.commatsci.2019.05.048
Abstract: Abstract The established modus operandi on the application of the LDA-½ quasi-particle approximation methodology is to optimize the cutoff radius of the electrostatic self-energy function, in order to be applied inside the infinite crystal model.… read more here.
Keywords: cutoff radius; band; band gaps; energy ... See more keywords