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://www.democritos.it/pipermail/pw_forum/attachments/20090424/bf67c72f/attachment.htm
