[Pw_forum] Density of states

Stefano Baroni baroni at sissa.it
Sat Nov 7 08:46:11 CET 2009

OK, OK, we got it. No need to repost. "without" relaxation, you mean  
*with* impurities, but with all the atoms at the position they would  
have *without* impurities, right? Or rather the system without any  
impurities? One thing you should pay attention to is the density of  
impurities. In computer simulations, this may be order of magnitudes  
larger than in the experiment, because of the need of using small  
supercells. (if this is the case, the closure of the gap could be the  
spurious consequence of the formation of a broad impurity band,  
instead of isolated, localazed states. SB

On Nov 6, 2009, at 9:46 PM, Padmaja Patnaik wrote:

> Dear all
> I am working on semiconductors with impurities and calculating with  
> quantum espresso code. The density of states plot for unrelaxed  
> condition shows the band gap and when relaxed the plot shows no band  
> gap (please refer to the attached file). Is this enough to tell that  
> its half-metallic after relaxation? Or do i have to look at some  
> other values also? If yes what should i look at.
> Thanx in advance.
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
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