<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Dear Bhamu</p>
<p>In the present case, you are dealing with Ag+ ions and thus a d10
electronic configuration for silver. <br>
</p>
<p>In such a case applying a Hubbard correction will mainly lead to
correct the position of the Ag(4d) states which are all occupied
and below the O(2p) band. It should not affect so much the band
gap. Do you have the band gap values when doing PBE only? <br>
</p>
<p>I would recommend to do: <br>
</p>
<p>- PBE</p>
<p>- PBE+mBJ</p>
<p>- and if you want to see the impact of the proper description of
the 4d band of silver which is too high in energy when doing PBE
only, you can apply an Hubbard term</p>
<p>You must also consider the impact of relativistic treatment. For
silver, the spin-orbit coupling will lead to split the p1/2 and
p3/2 states which could contribute to the conduction band. <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 27/11/2016 à 16:19, Dr. K. C. Bhamu
a écrit :<br>
</div>
<blockquote
cite="mid:CAJYci+QbVFCGVgwLCnkL53dSHDqpckSju8uc7t5zYEKbGC9xHQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<p dir="ltr" style="font-size:12.8px">Dear experts<br>
I did a calculation for hexagonal AgAlO2 and found that if I
do first PBE+U and then apply mBJ+ U, it give smart band gap
value which is very close to experimental band gap.</p>
<p dir="ltr" style="font-size:12.8px">But I do not know whether
we can apply this U twice or not. <br>
The DFT+U calculation underestimates and only mBJ slightly
overestimate the experimental band gap for this system. </p>
<p style="font-size:12.8px">I did the calculation for -ec
0.00001 -cc 0.0002 -fc 2 (setrmt -r 5).</p>
<p dir="ltr" style="font-size:12.8px">Any comment will be
helpful.</p>
<p dir="ltr" style="font-size:12.8px">Sincerely<span
class="gmail-HOEnZb"><font color="#888888"><br>
Bhamu</font></span></p>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>