[Wien] (no subject)

[Haiyue]

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 

  Hai
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