Hi Federico,
I can see two ways that semicore states could be important:
(1) They could shift the position of your higher valence bands and
change the density of states at the Fermi energy. This will directly
affect your electronic conductance at low bias.
(2) If you apply a large bias to your system, you could get into a
regime where the semicore states participate directly in transport.
For low bias calculations, I would suggest first running two
self-consistent electronic structure calculations, one with the semicore
states and one without. You can then calculate the density of states
for the two runs and compare. If the density of states near the Fermi
energy doesn't change much, I wouldn't expect the calculated transport
to change much either.
Hope that helps!
Derek
################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856
On 4/4/2012 8:27 AM, Federico Iori wrote:
Hi all, once more.
I have a question related to the use of semicore states in transport:
I know semicores are important in several materials to get a proper
electronic structure and optical properties.
Nonetheless, what about transport done with the siesta package for
example ?
To my experience I would include them a priori, but maybe is there
any rule of thumb about their use for different materials when dealing
with transport ?
Thanks a lot
federico
