[Wien] Whether the concentration will change?

[Jorissen Kevin]

I think it's not the total number of atoms but only the number of inequivalent atoms in the unit cell that was changed.  Nn and sgroup do not modify the content of the unit cell.  So the doping concentration should not have been changed.
Unless I'm missing something on this first monday morning of the new year ...
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Stefaan Cottenier [mailto:Stefaan.Cottenier at fys.kuleuven.ac.be] 
	Verzonden: za 1/3/2004 10:42 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] Whether the concentration will change?
	
	


	>   Whether the change from the supercell of 54 atoms to the supercell
	> of 76 atoms will affect the doping concentration?
	
	This should be easy to figure out yourself:
	
	If you have 1 impurity atom in yout 54-atom supercell, then the doping
	concentration is 1/54 = 1.9%. If you increase the volume of your
	supercell by a factor of sqrt(2), and if you keep 1 impurity, then the
	concentration is 1/76 = 1.3%. If you would take 2 impurities in this
	larger cell, your concentration is 2/76 = 2.6%. The number of
	impurities in the supercell is something you decide yourself.
	
	Stefaan
	
	
	
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