Description of single particle level of defect by MGGA

[exenGT]

Hi All,

We know that MGGA functional is designed to give correct band structures. My question is, if the system contains a defect (may be charged or not), does MGGA give the correct single particle level for the defect (i.e. energy level of the defect band in the band structure)?

Thanks!

[Jess Wellendorff]

It is not possible to give a definite "yes" or "no" answer to that, but if your non-defected band energies look good with MGGA, I would expect it to also work well in the defected case, though I can't say for sure.

[exenGT]

Thank you Jess! I guess the situation is similar with the DFT-1/2 method?

[Jess Wellendorff]

Yes, it's the same with DFT-1/2.