<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks Sir Xavier, </span></div><div><span>but the problem is this that both DOS and band structre showing totally opposite behaviour.</span></div><div><span>my system is graphene with some doping of Boron nitride.</span></div><div><span>DOS is good as we expect but band structure shows really strange behaviour. graphene has zero bandgap in brillioun zone at K point and when i used graphene with BN, we obtain some ferromagnetic at M point when we plot band structure.</span></div><div><span></span> </div><div><span>i don't know whats wrong with band structure.</span></div><div><span></span> </div><div><span>Best Regrads</span></div><div><span>Arqum Hashmi</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times
new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Rocquefelte <Xavier.Rocquefelte@cnrs-imn.fr><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, April 7, 2012 7:02 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
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The band gap estimated from the DOS is always larger than the one
extracted from the band structure (which is more accurate). <br>
To estimate the fundamental band gap you should consider the one
deduced from the band structure. <br>
<br>
The difference you observed is certainly due to the existence of a
broad band which has a very low density near the Fermi energy. As a
consequence, you can have the feeling that you have a gap by looking
at the DOS. <br>
<br>
Could you give more details about your calculations ? Which system ?
The value of the band gap from the DOS ? <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/07/2012 07:41 AM, arqum hashmi wrote:
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<div style="color: rgb(0, 0, 0); font-family: times new roman, new york, times, serif; font-size: 12pt; background-color: rgb(255, 255, 255);">
<div>Dear Wien2k Users</div>
<div><br>
</div>
<div>I am doing non spin polarized calculation. In this
calculation, DOS and Band structure are not consistent with
each other. DOS shows that it has some band gap but in band
structure it shows that it is metallic. I don't know what is
the problem in this and why DOS and Band structure is
inconsistent with each other.</div>
<div>i expect that DOS is correct but something is wrong with
band structure.<br>
</div>
<div>If any one of you give any suggestion that how i can solve
this problem. I will be very thankful to you.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Arqum Hashmi<br>
</div>
</div>
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