[Wien] Question about "rigid-band" model

Joey Davis joeydavismail at yahoo.com
Fri Apr 21 05:59:34 CEST 2006


Dear Prof. Blaha and WIEN2K users
  If I want to calculate doped PbTe system such as Pb(1-x)AxTe, "A" is doped element,
and x is small. My purpose is to compare the fermi energy changing with pressure.
Can I use the "rigid-band" model, i.e. calculate the scf of pure compound with 
a certain lattice parameter that determined by a certain pressure, then change NE 
in case.in2 and run lapw2 ?  
  Shall I not consider the charge nonequality ?
   
 
Thanks in advance and best wishes
   
Joey Davis      
   
   

		
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