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

[Sanjay Pachori]

Thank you so much, Sir
I will be trying this.






On Thu, Aug 20, 2020 at 5:19 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> 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
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-- 

Sanjay Pachori

Assistant Professor (Physics)
Jaipur National University

SIILAS Campus

Contact No. +91-9785459874

Jaipur- Rajasthan
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