[Pw_forum] experimental Dit values versus DFT values
gabriele.sclauzero at epfl.ch
Wed Aug 17 16:05:47 CEST 2011
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:
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
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
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...
> 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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> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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