[Pw_forum] experimental Dit values versus DFT values

[Duy Le]

I wonder
1. how do you define a Dit?
2. how does the definition compare to the LDOS of atoms at the interface?
--------------------------------------------------
Duy Le
PhD Candidate
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Aug 17, 2011 at 9:31 AM, mashiat alaaii <mashiatalaaii at gmail.com> wrote:
> Dear All,
> This is my second email and I highly appreciate your help in this regard.
> I am working on Si/SiO2 system, at the moment.
>
>   1. I was wondering whether the sum of all LDOS calculated from projected
>   wavefunction on the Si at the interface can give me the density of
> interface
>   states. The question is whether the sum of LDOS of projected wavefunction
> on
>   the inter-facial atoms is equivalent to planar local density of state at
> the
>   interface.
>   2. If positive, the sum of LDOS of all projected wavefunction on all
>   atoms at the interface divided by the surface of the interface is by far
>   higher than the Dit reported from experiment. Actually, I am thinking, no
>   matter how big the structure is, the Dit is still very high. I was
> wondering
>   whether I miss any point to consider for calculation.
>
> I really really appreciate your help.
> Have a great summer.
> M Alaaii
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>