[Wien] XPS/UPS

[zhang YS Zhang]

Dear P.Ravindran:
   Thanks for your articles. I will read them carefully and hope to get 
help from you. Also thanks to P.Blaha. Obviously, more  basic knowledge 
about this is needed for me

Yours 

>From: Ponniah Ravindran <ponniah.ravindran at kjemi.uio.no>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] XPS/UPS
>Date: Fri, 10 Oct 2003 18:26:56 +0200 (MEST)
>
>
>Hello,
>
>	You can get some information about the procedure to calculate
>XPS and UPS(BIS) spectra from the following reference
>
>http://folk.uio.no/ravi/paper/lamno3.pdf
>http://folk.uio.no/ravi/paper/CaRuO3.pdf
>
>Best regards
>Ravi
>
>
>On Fri, 10 Oct 2003, Peter Blaha wrote:
>
> > > 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?
> >
>*****************************************************************
>Dr.P.Ravindran, Associate Professor    |
>Department of Chemistry                |Tel work: +47 22 85 56 06
>University of Oslo, PO Box 1033        |     mob: +47 45 27 07 37
>Blindern, N-0315 OSLO, NORWAY          |Fax: +47 22 85 54 41/55 65
>Email: ponniah.ravindran at kjemi.uio.no  |
>URL : http://folk.uio.no/~ravi/        |
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