[Wien] band gap problem for optic calculation

Tomohiko Tasaka tasaka at affinity-science.com
Wed Apr 20 10:25:14 CEST 2011


Hi,

I try to calculate optical properties for wide-gap insulators.
then, I found that the value of refractive index got worse when band
gap are corrected by GGA+U method or mBJ potential(i.e. underestimate).
so, is this normal behavior? or, am I wrong??

sorry for the vague question, but any information would be appreciated.

Thanks in advance, with best regards,
Tomo




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