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<DIV><FONT size=2>Dear wien2k users;<BR> Here may be
some simple questions, but I am not familiar with them. Forgive if it is trival
.........<BR> I have calcualted the tetragonal CeAg with
LSDA, LSDA+SO and LSDA+SO+SIC method. The absolute total groud state magnetic
moment(in ¦ÌB 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 ¦£8 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:</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2> 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.<BR> 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?<BR> 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?<BR> <BR> Another quesiton:
can the Kondo effect be obtained from the band calculation
? <BR> </FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2> 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.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>Yours </FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2> Hai</FONT></DIV></BODY></HTML>