[Pw_forum] About nelec and tot_charge again

[陳 少華]

Dear Paolo,

I wondering what is meaning that you said "in the
limits of the RBA" ?
For example, if I want shift the Fermi level of
diamond downward to valence band.(make it as p-type
doped diamond)

x%  doping , set nelec=8-(2*x%) .
what is limit of x ? Is 10% , 1% setting OK ?

Thanks in advance
max

--- Paolo Giannozzi <giannozz at nest.sns.it> 說：

> 陳 少華 wrote:
> 
> > I heard there is a method call "Rigid Band
> > Approximation"(RBA). In order to shift Fermi level
> to
> > conduction band or valence band in semiconductor,
> does
> > it make sense just set "nelec" parameter only ?
> 
> it does (in the limits of the RBA, of course)
> 
> Paolo
> -- 
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
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