Hello S. Pourmasoud,
To calculate conductivity (in a bandstructure approach), you also need
to know how many electronic states have non-zero momentum in your
transport direction (in simple words ...). In other words, you need to
calculate the Fermi surface projection on the plane, normal to your
transport direction. Therefore, as Gerhard noticed, conductance also
depends on details of electronic structure - Fermi surface topology. You
can check this ref on how to use this approach to calculate transport
properties:
Phys. Rev. B 57, 8907 (1998).
Vladimir.
===
Dr. Vladimir Timoshevskii (Timochevski)
Department of Physics, McGill University,
3600 rue University, Montreal, QC
Canada H3A 2T8
Tel: +1 (514) 396-8935
Fax: +1 (514) 398-8434
===
On 06/28/12 05:04, Fecher, Gerhard wrote:
Fast answer:
compare Fe and Cu and you have it.
The conductivity depends not only on the DOS at Ef but also on the setails of
the bandstructure.
There is no way to compare whether Sodium, Copper, or Gold are more metallic
or not.
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;saeid pourmasoud
[sa_pourmasoud2007 at yahoo.com]
Gesendet: Donnerstag, 28. Juni 2012 06:45
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Is there any relationship between DOS(E_F) and conductivity?
Dear All,
We are working on two different metallic compounds. I have calculated
total DOS at Fermi level, DOS(E_F), for these two compounds. Our
result shows that the DOS(E_F) of the first compound is larger than
the DOS(E_F) of the second compound. Can I conclude from this
observation that the first compound is more metallic than the second
compound? Can we compare conductivity of these two compounds using
their total DOS values at Fermi levels? Can you cite a reference in
this respect?
Best regards,
S. Pourmasoud
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