Answer by AGS for Optical Band gap determination from absorption coeffecient...
You can calculate the optical gap with TDDFT or GW/BSE. GW/BSE is more common in solids. These are more expensive calculations than DFT calculations, but they are commonly done in metal-halide...
View ArticleAnswer by Sak for Optical Band gap determination from absorption coeffecient...
This is not the actual answer that you asked, but you can get some insight from here. I believe the optical gap is equal to the direct electronic gap at T=0K at a certain k point. Still some more...
View ArticleOptical Band gap determination from absorption coeffecient using DFT
I am currently working with a perovskite material which shows forbidden transitions. Older studies used bigger values of $\alpha$ in HSE06 calcualtions(to match with experimental Band Gap) but a recent...
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