: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at
northwestern.edu]
Gesendet: Mittwoch, 17. September 2008 18:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculating XPS spectra in Wien2k
Good point, we
At 11:19 18/09/2008, you wrote:
Realy not a good idea,
if you have C on the surface, what C is it ? CO, hydrocarbon,
graphite ? All have a different binding energy of the C 1s !
I suggest, if youre sample is not to be supposed to contain C, you
should clean it.
This is not my own choice (I
We need to differentiate two things:
a) How one removes any offsets experimentally with an insulator. Often
cleaning the sample is not an option -- this may also destroy it.
b) What reference level one should use in a Wien calculation: the T=0
Fermi energy, the T=Room Temperature Fermi Energy
In addition to Xaviers comments:
Yes, if you have eg. 2 oxygen atoms in your structure, the differences
in the core energies should reflect pretty well the experimentally
measurable core-level shifts.
If you want to calculate the core energies better you can use
a) Slater's transition state
b)
It should be EF. I think experimentally binding energies in XPS are given with
respect
to EF=0.
The difference between EF and E_vacuum (i.e. the potential VZERO in the
middle of
a slab) gives the work function.
Laurence Marks schrieb:
EF of E_vacuum for the comparison?
On Wed, Sep 17, 2008 at
And for an insulator when the extra 1/2 (or 1) electron goes into the
conduction band and E_F changes?
On Wed, Sep 17, 2008 at 7:20 AM, Peter Blaha
pblaha at theochem.tuwien.ac.at wrote:
It should be EF. I think experimentally binding energies in XPS are given
with respect
to EF=0.
The
At 14:20 17/09/2008, you wrote:
It should be EF. I think experimentally binding energies in XPS are
given with respect
to EF=0.
Yes, but the experimental energy scale is often calibrated by
considering the C 1s peak (fixed at about 285 eV). This peak is used
because of the carbon contamination
Good point, we do use the C 1s peak for calibration.
On Wed, Sep 17, 2008 at 8:56 AM, Pierre-Emmanuel Lippens
lippens at univ-montp2.fr wrote:
At 14:20 17/09/2008, you wrote:
It should be EF. I think experimentally binding energies in XPS are
given with respect
to EF=0.
Yes, but the
Dear James,
If you want to compare valence XPS spectrum with the DOS deduced from
your Wien2k calculation, you will obtain a qualitative agreement.
Concerning the core states, you may have access to the energy of these
states in the case.scfc file. These values are relative to the fermi
level
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