Thank you so much, Sir I will be trying this.
On Thu, Aug 20, 2020 at 5:19 PM Tran, Fabien <[email protected]> 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 <[email protected]> on behalf of Sanjay > Pachori <[email protected]> > 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 > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Sanjay Pachori Assistant Professor (Physics) Jaipur National University SIILAS Campus Contact No. +91-9785459874 Jaipur- Rajasthan
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