[Pw_forum] experimental Dit values versus DFT values
mashiatalaaii at gmail.com
Wed Aug 17 15:31:11 CEST 2011
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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users