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

 

Sanjay Pachori Wed, 19 Aug 2020 20:50:19 -0700

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

 The answer

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20394.html