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jack lory a écrit :
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<div>Dear users<br>
<br>
I am Calculating MoS2-Bulk Band gap.When i calculate DOS , i get band<br>
gap 0.8 and when i do<br>
band structure calculation , i find band gap 2.2 . The experimental
band<br>
gap for MoS2-Bulk is 1.78 .<br>
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<div> * I don't know why DOS results differ from BAND STRUCTURE
results?<br>
<br>
please give me your advice.<br>
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<br>
Dear user,<br>
<br>
your k-point grids are certainly different between the two calculations
and explains different results (usually more points in DOS so smaller
apparent band gap).<br>
Beware the band gap value, it does not mean much in DFT-LDA.<br>
<br>
cheers<br>
<br>
Philippe Moreau<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Philippe MOREAU
Maître de Conférences à l'Université de Nantes
Institut des Matériaux Jean Rouxel
Equipe: Stockage et transformations électrochimiques de l'énergie (ST2E)
2, rue de la Houssinière
B.P. 32229
44322 NANTES Cedex 3
FRANCE
Tel. +33 (0)2 40 37 64 14
Fax +33 (0)2 40 37 39 95
<a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr/index_a.htm">http://www.cnrs-imn.fr/index_a.htm</a>
Personal webpage <a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr/Perso/PMoreau/index.htm">http://www.cnrs-imn.fr/Perso/PMoreau/index.htm</a>
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