Re: [Wien] Electronic polarization with mBJ

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

[Wien] Electronic polarization with mBJ

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