[Pw_forum] Phonon calculation

程迎春 yccheng.nju at gmail.com
Fri Apr 24 03:25:37 CEST 2009

A well know disadvantage of DFT is underestimate the bandgap of
semiconductor.  To get the exact bandgap, a much more expensive calculation
should be done, for example GW calculation.  I don't know whether TIAs is
semimetal in experiments.
If the TIAs is the exactly semimetal in experiments, Prof. Eyvaz's opinion
is right.
If the TIAs is not the semimetal in experiments, to find the exactly bandgap
is needed.

> Well, and then how the DOS (with a negative band gap) will look like?
> Please also provide your affiliation when you post to this forum.
> Bests,
> Eyvaz.
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090424/bf67c72f/attachment.html>

More information about the users mailing list