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

Sanjay Pachori sanjaypachori08 at gmail.com
Thu Aug 20 05:49:37 CEST 2020


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
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