[Wien] 2s XSPEC of Cobalt

[apostnik at uni-osnabrueck.de]

Dear Konstantin,
photoelectron spectra provide binding energies of different states.
The energy of the order of 1000 eV in the photoelectron spectra
you refer to comes about because the corresponding core level,
where the electron is emitted from, is that deep (below the Fermi energy).
Therefore you don't need to describe states 1000 eV above
the Fermi energy; they have nothing to do with your problem.
(They may have, when describing X-ray absorption or inverse photoemission
spectra, but you explicitly mentioned emission).
In what concerns 2s or 2p states of Co, which are core states
and exhibit no dispersion, you won't get much more from WIEN2k than
their energies. The latter will differ from experiment binding energies
because the emitted electron leaves a hole behind, which effect
is not included in a "conventional" WIEN2k calculation.
Multiplet effects, satellites etc. do not appear either.

Independently of this issue, you other question - how to include
empty states up to a certain high energy - is answered by an observation
that you'd need not only to increase energy window, but declare
a correspondingly large number of bands to be taken into account.

Best regards

Andrei Postnikov


>
> Dear Prof Blaha and Wien users,
>
> I wish calculate x-ray emission photoelectron spectrum of Cobalt.
> In Handbook x-ray spectorskopy  J. Moulder at al. 1995 there is
> experimental
> x-ray spectrum for Cobalt. I see, that experimental energies are  upto
> 1200
> eV (for example 2s has about 900  eV or 2p1/2 and 2p3/2 has about 800 eV).
>
> I have tried increase Emax in case.inxs, but calculated xspec only till
> 100
> eV.
>
> Pls. explain how rightly to include states with higher energy and up
> energy
> if possible to 1200eV?
>
>
>
> Regards,
> Konstantin
>
>
>
>
> ********************Co_volume_fcc.in1**************************
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30      0.000 CONT 1
>  1   -4.57      0.001 CONT 1
>  2    0.30      0.005 CONT 1
>  0    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       1000.0    22   emin/emax/nband
> ********************Co_volume_fcc.in1**************************
>
>
> ************************Co_volume_fcc.inxs**********************
> Title: Atom 1 L3 absorption spectrum
> 1               (atom)
> 2               (n core)
> 1               (l core)
> 0,0.5,0.5       (split, Int1, Int2)
> -2,0.02,1000      (EMIN,DE,EMAX)
> EMIS 	        (type of spectrum)
> 1.00            (S)
> 2.0	        (gamma0)
> 1.50	        (W only for EMIS)
> AUTO 	        (AUTO or MANually select Energy ranges for broadening)
>   -2.00000000000000
>   -2.00000000000000
>   -2.00000000000000
>
>  ************************Co_volume_fcc.inxs**********************
>
>
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