<div dir="ltr"><div>Sir,</div><div>I am calculating the electronic properties of organic-inorganic hybrid halide perovskites materials. such as FAPbI3, FAPbBr3, FAPbCl3, FASnI3, FASnBr3, FASnCl3. </div><br>the electronic properties of Pb based materials do have successfully completed. <br>but I am not able to calculate Sn-based materials with proper bandgap. <br>so please help me with proper guidance.<br><br><br> </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 20, 2020 at 11:52 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Depending on the compound you are investigating, a "U" may help and a <br>
MBJ+U calculation may give a better gap.<br>
<br>
An alternative is to use hybrid-DFT (expensive) or maybe only GGA+U or <br>
GGA+onsite-hybrids.<br>
<br>
But without knowing which compound you calculate, nobody knows.<br>
<br>
On 8/20/20 5:49 AM, Sanjay Pachori wrote:<br>
> Dear WIEN2K Users,<br>
> Greetings!<br>
> I am using WIEN2k_19.1. I have successfully completed SCF calculations<br>
> with PBE-sol potential functional.<br>
> <br>
> I got a bandgap 0.880 eV but this band gap is very small in our <br>
> considered material. then we apply a BJ potential (Eg =1.0107 eV) and <br>
> then after TB-MBJ, we get a 1.196 eV bandgap. but our required bandgap <br>
> is about 1.41 eV. So please suggest me how to increase the bandgap.<br>
> <br>
> Kindly tell me the solution.<br>
> Thanks and Regards<br>
> <br>
> Sanjay Pachori<br>
> <br>
> <br>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%">
<font color="#888888">Sanjay Pachori</font></p>
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Professor (Physics)<br>
Jaipur National University </font>
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