[Wien] Electronic polarization with mBJ

[Oleg Rubel]

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 was mentioned on the list (
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html)
that mBJ results in a more ionic electron density. I performed a test for
GaN: LDA polarization is 0.030 C/m2 vs 0.035 C/m2 for LDA+mBJ. So, it is
indeed more ionic.

Do you think we can trust the polarization value obtained with mBJ?


Thank you in advance
Oleg
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