of Sanjay
> Pachori
> 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
> hal
sed perovskites?
A general comment about DFT: There is no functional which is good for
everything.
FT
From: Wien on behalf of Sanjay
Pachori
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 poten
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 wi
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, Sanj
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
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