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

[Subhra Kulshrestha]

Respected Sir,

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



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