[Pw_forum] experimental Dit values versus DFT values

mashiat alaaii mashiatalaaii at gmail.com
Wed Aug 17 15:31:11 CEST 2011

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
  states. The question is whether the sum of LDOS of projected wavefunction
  the inter-facial atoms is equivalent to planar local density of state at
  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
  whether I miss any point to consider for calculation.

I really really appreciate your help.
Have a great summer.
M Alaaii
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110817/97d3c804/attachment.html>

More information about the users mailing list