<div dir="ltr">Dear Dr. Tran,<div><br></div><div> Thanks for your reply. I will read the literature suggested by you. Thanks a lot.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Fri, Oct 25, 2013 at 7:59 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
It has been shown that MBJ yields (very often) band gaps which are in<br>
better agreement with experiment than LDA/PBE for many types of<br>
semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there<br>
are also a few cases where MBJ does not improve over LDA/PBE.<br>
There is no reason to think that MBJ would not work for systems with<br>
mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap<br>
contains a non-negligible charge-transfer character) is a system for which<br>
MBJ works well. If you look at the papers citing our PRL [Phys. Rev.<br>
Lett. 102, 226401 (2009)], maybe you will find something useful.<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Fri, 25 Oct 2013, shamik chakrabarti wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear wien2k users,<br>
<br>
I have a basic question regarding mbj potential. As GGA+U is an useful scheme for mott-hubbard type<br>
insulator, similarly, whether acquiring mbj potential is an good approach for any types of insulator?.<br>
<br>
specifically, whether it is useful for both mott-hubbard and charge-transfer type insulator?....also if an<br>
insulator/semiconductor posses both mott-hubbard and charge transfer type band gaps...whether still mbj is an<br>
useful option?<br>
<br>
Please, pardon me, as I have not gone through the basics of mbj yet through any lit. survey.<br>
<br>
. <br>
with regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
</blockquote>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
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