Dear Wien2k Community:
I wonder if mBJ can be useful in calculation of polarization-related
properties. There are narrow gap semiconductors (like InN), which turn into
semi-metals with a pure LDA. For polarization calculations we need a finite
band gap, so LDA+mBJ could be an option.
However, it
Difficult to answer, it may even depend on the specific case.
We know that LDA/GGA overestimates "covalency" and does not "localize"
an ionic compound sufficiently.
mBJ opens band gaps and "localizes the states much more, but as it is
exchange-only (+LDA correlation) with an emphasis on band-
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