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<p>Dear Wasim,</p>
<p>In VO2, vanadium is 4+ and thus we expect one electron in V(3d)
states, thus a gap based on d-d transitions. <br>
</p>
<p>MBJ alone is not expected to open the gap. You will need to put a
Hubbard term at least. <br>
</p>
<p>I recommend you to read the following article which deals with
DFT+DMFT and M1 phase of VO2. </p>
<h5 class="pub-info">Phys. Rev. Lett. <b>117</b>, 056402 (2016)</h5>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 12/05/2020 à 03:09, Wasim Raja
Mondal a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAGfip2WWv3G8wKkZneM=PZWdx4B4Zy7Ph1+6aNFPiaLKoE5L7Q@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Experts,
<div> I am doing some calculations for VO2
M1 phase. To get the correct band gap value, I applied MBJ.
But, I am getting zero gap. To get the gap, I increased the c
value. with such large c value, there is no sign of
convergence of my calculation.</div>
<div><br>
</div>
<div>I appreciate if experts have any comments and suggestions.</div>
<div><br>
</div>
<div>Regards</div>
<div>Wasim</div>
</div>
<br>
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