[Wien] how to increase the band gap with TB-MBJ or other potential

[Peter Blaha]

Depending on the compound you are investigating, a "U" may help and a 
MBJ+U calculation may give a better gap.

An alternative is to use   hybrid-DFT (expensive) or maybe only GGA+U or 
GGA+onsite-hybrids.

But without knowing which compound you calculate, nobody knows.

On 8/20/20 5:49 AM, Sanjay Pachori wrote:
> Dear WIEN2K Users,
> Greetings!
> I am using WIEN2k_19.1. I have successfully completed SCF calculations
> with PBE-sol potential functional.
> 
> I got a bandgap 0.880 eV but this band gap is very small in our 
> considered material. then we apply a BJ potential (Eg =1.0107 eV) and 
> then after TB-MBJ, we get a 1.196 eV bandgap. but our required bandgap 
> is about 1.41 eV. So please suggest me how to increase the bandgap.
> 
> Kindly tell me the solution.
> Thanks and Regards
> 
> Sanjay Pachori
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------