<div dir="ltr"><div>Thank you so much, Sir</div><div>I will be trying this.<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 20, 2020 at 5:19 PM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@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">Hi,<br>
<br>
For Pb-based perovskites, you should use the parameterization of Jishi et al. (<a href="https://pubs.acs.org/doi/10.1021/jp5050145" rel="noreferrer" target="_blank">https://pubs.acs.org/doi/10.1021/jp5050145</a>) and include SO coupling.<br>
Jishi's parameterization corresponds to "parameterization 4" in init_mbj_lapw.<br>
<br>
What is the size of the disagreement for Sn-based perovskites?<br>
<br>
A general comment about DFT: There is no functional which is good for everything.<br>
<br>
FT<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Sanjay Pachori <<a href="mailto:sanjaypachori08@gmail.com" target="_blank">sanjaypachori08@gmail.com</a>><br>
Sent: Thursday, August 20, 2020 1:22 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] how to increase the band gap with TB-MBJ or other potential<br>
<br>
Sir,<br>
I am calculating the electronic properties of organic-inorganic hybrid halide perovskites materials. such as FAPbI3, FAPbBr3, FAPbCl3, FASnI3, FASnBr3, FASnCl3. <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>
Sanjay Pachori<br>
Assistant Professor (Physics)<br>
Jaipur National University <br>
SIILAS Campus<br>
Contact No. +91-9785459874<br>
Jaipur- Rajasthan<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>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Assistant
Professor (Physics)<br>
Jaipur National University </font>
</p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">SIILAS
Campus</font></p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Contact
No. +91-9785459874</font></p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Jaipur-
Rajasthan</font></p>
</div></div>