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

[Tran, Fabien]

Hi,

For Pb-based perovskites, you should use the parameterization of Jishi et al. (https://pubs.acs.org/doi/10.1021/jp5050145) and include SO coupling.
Jishi's parameterization corresponds to "parameterization 4" in init_mbj_lapw.

What is the size of the disagreement for Sn-based perovskites?

A general comment about DFT: There is no functional which is good for everything.

FT

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Sanjay Pachori <sanjaypachori08 at gmail.com>
Sent: Thursday, August 20, 2020 1:22 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] how to increase the band gap with TB-MBJ or other potential

Sir,
I am calculating the electronic properties of organic-inorganic hybrid halide perovskites materials. such as FAPbI3, FAPbBr3, FAPbCl3, FASnI3, FASnBr3, FASnCl3. 
the electronic properties of Pb based materials do have successfully completed. 
but I am not able to calculate Sn-based materials with proper bandgap. 
so please help me with proper guidance.

Sanjay Pachori
Assistant Professor (Physics)
Jaipur National University 
SIILAS Campus
Contact No. +91-9785459874
Jaipur- Rajasthan