[Pw_forum] experimental Dit values versus DFT values

[Gabriele Sclauzero]

Dear Mashiat Alaaii,

Il giorno 17/ago/2011, alle ore 15.31, mashiat alaaii ha scritto:

> Dear All,
> This is my second email and I highly appreciate your help in this regard.

Before posting again, please take your time to read:

http://www.quantum-espresso.org/wiki/index.php/Pw_users

especially second and second-last points in the list.

> 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.

Your terminology is not clear to me, or maybe non-standard. 
Are you speaking about projected-density of states (PDOS) or local density of states (LDOS)?
To my knowledge they are different objects: the first can be computed by projwfc.x, the second by pp.x, both codes included in the post-processing utilities of QE.

> 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.

It's not clear to me what you want to compare, but if they are quantities that you can get from the PP codes, why don't you give a try and let us know?
I guess you should compare PDOS integrated up to E_F (and summed over interface atoms) with ILDOS (again up to E_F) integrated over the volume an appropriate interface slab.

>   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.

So you did some calculation. Could you please specify what you have computed and how?

> Actually, I am thinking, no
>   matter how big the structure is, the Dit is still very high.

This is very obscure to me. You said that you divided by the surface area...


Regards,

GS

> I was wondering
>   whether I miss any point to consider for calculation.
> 
> I really really appreciate your help.
> Have a great summer.
> M Alaaii _______________________________________________
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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