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-
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
Dear Rahimi,
here is what I understand from reading the paper:
> As far as I know SO has been very recently implemented in the BerryPI
code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure
whether the BerryPI developed by Oleg was used in the above paper. Maybe
you had your own
Dear authors of Nature Communications | DOI: 10.1038/ncomms3511,
I have an inquiry concerning the Spin-Orbit (SO) coupling in calculating of the
electronic polarization within the WIEN2k code using the Berry Phase approach
for CuO. In the paper, it is indicated that "To have adequate electric
Dear authors of Nature Communications | DOI: 10.1038/ncomms3511,
I have an inquiry concerning the Spin-Orbit (SP) coupling in calculating of the
electronic polarization within the WIEN2k code using the Berry Phase approach
for CuO. In the paper, it is indicated that "To have adequate electric
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