[Wien] (no subject)

[zhang YS Zhang]

Dear wien2k users;
     Here may be some simple questions, but I am not familiar with them. 
Forgive if it is trival .........
     I have calcualted the tetragonal CeAg with LSDA, LSDA+SO and 
LSDA+SO+SIC method. The absolute total groud state magnetic moment(in μB 
unit) of LSDA+SO+SIC is about 1.61 (spin moment is 1.18 and orbital moment 
is -2,79 respectively) ,just between the theoretical value Γ8 ground state 
(2.0) and experimental value (1.41), this may be viewed as a reasonable 
agreement. while the magnetic moment  of LSDA is only (just spin moment) 
0.9. Because there is X-ray photoemission spectroscopy (XPS)of the CeAg at 
the temperature 3.7K [the x-axis(0-12 ev) corresponds to the Binding energy 
relative to the Fermi level, and the y-axis corresponds to the peak 
intensity], I want to compare my reslut by LSDA+SO+SIC method with this 
XPS, the questions are the followings:

    1.Can we directly compare the total density of states of the unit cell 
with the XPS? Someone has commented that the relative  strength of XPS 
features should in general be different   from those of  the density of 
states, as the latter does not include the  shell-dependent  cross 
sections.
 This may in agreement with the userguide about  the XSPEC, which tell us 
that theoretical X-ray spectra are generated using the partial densities of 
states (in case.dos1ev)and multiplying them with the corresponding dipole 
matrix elements. Can we relate the dipole matrix elements with the 
shell-dependent cross section?
    2.The commenter also states that neither LSDA nor LSDA+U can in general 
be expected to  account for XPS on Ce compounds.Is this right? Can the 
XSPEC exit in the wien2k be applied to the Ce compounds?
    
     Another quesiton: can the Kondo effect be obtained from the band 
calculation ?    
   

   It is very helpful and thankful If someone can give us some advices or 
references about these questions. If someone can give detailed guide, I can 
sent my result to his mail.

Yours

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