[Wien] Difference of band gap in band structure and DOS

[Peter Blaha]

How did you do the supercell calculations ?
Did you specify at least one Ti (C) as "Ti1" in order to break the symmetry ?
See the faq page on supercells.

Was it done with a converged k-mesh ?
The plotted DOS can be different, because for a tetrahedron-method it makes a
difference if 2 eigenvalues are on two k-points (Gamma-X) or due to backfolding
both eigenvalues are at Gamma.


> I am trying to compute the band structure of TiC with 16 atoms per unit 
> cell.  The calculated band structure shows metallic nature which is true 
> for TiC with 2 atoms per unit cell while the total DOS (16 atoms per 
> unit cell) shows a band gap of around 1 eV which is not consistent with 
> the calculated band structure.
> 
> Kindly help  to remove this difference between DOS and band structure.
> 
> Regards and thanks,
> 
> Subhra Kulshrestha
> Senior Research Fellow(CSIR)
> Condensed Matter Theory Group
> School of Studies in Physics, Jiwaji University
> Gwalior 474011  (M.P.) INDIA
> 
> 
> ------------------------------------------------------------------------
> Try the new Yahoo! India Homepage. Click here 
> <http://in.rd.yahoo.com/tagline_metro_1/*http://in.yahoo.com/trynew>.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------