On Tue, 26 Sep 2006, Marcos Verissimo Alves wrote:
| Hi Andrei,
|
| Your answer to Swaroop got me relieved, because I wasn't getting the same
| for my spin-polarized calculations... However, regarding his question:
| then the Fermi level for a plot of the total DOS (DOS_{up}+DOS_{down})
| would be just the highest of the two Fermi levels, correct?
|
| Marcos
Hi Marcos:
of course the way of graphical expresion is very much
to one's tastes. However to my opinion the essence of playing around
with FixedSpin is exactly to maintain and underline the difference
betwen two spin channels, including the difference in their
respective Fermi energies. This latter difference can be associated
to the splitting in an effective magnetic field.
To this end, I don't immediately see why showing THE SUM of
two spin-split DOS, coresponding to the FSM case, would make
any sense at all... Could you please explain?
If you bear in mind a comparison to some specroscopy experiment,
then we should look into how the spectroscopic events in two
spin channels sum up in the total spectrum - and bring them (the events)
to the same energy scale. For X-ray emission this will be, say,
(3d-up states up to Fermi-up) -> (2p-up) +
(3d-dn states up to Fermi-dn) -> (2p-dn) ,
and you should take into account the magnetic splitting of 2p core states.
In the XPS, the binding energy in each spin channel will be measured
from its relative E_F, etc.
A special case is when you have a system with band gap
in each spin channel, and so that the gaps overlap. In this case you
can probably draw a common Fermi level through this common band gap
quite meaningfully, even if the HOMO energies are different...
Does this correspond to your situation?
Best regards,
Andrei
+-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
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