[Pw_forum] the issues with density of state vs. energy plot

[Eyvaz Isaev]

Hi,

You deal with a semiconductor with a band gap. In this case the Fermi level can be placed in any place inside the gap. The correct way in this case is taking the highest occupied state as the Fermi level. Calculate number of valence electrons in your system and keep in mind the Pauli excluding principle.    

Bests,
Eyvaz.

 

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


________________________________
From: Tram Bui <trambui at u.boisestate.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thursday, July 28, 2011 3:07 AM
Subject: [Pw_forum] the issues with density of state vs. energy plot


Dear Everyone,
      I have done the DOS calculation for a bulk 3C-SiC (zinc-blend). and I found the Fermi energy (Ef) level is =10.6381 (eV). so I plot the DOS vs. Energy (eV) for my bulk system and also substract the energy to the Ef in order to have Ef=0 at the top of the valence band. But the plot turned out to be different. The top of the valence band is below 0. I have attached some files here. Would please let me know what I might have done wrong in my input? or what could have been wrong in my plot?

Best Regards,
 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu


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