[Wien] Set up of broadening by Telnes

[David Holec]

Thank Kevin,
 
that was helpful. Also, I've found the references.
 
Best wishes,
David

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Jorissen Kevin
Sent: Thursday, August 09, 2007 7:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Set up of broadening by Telnes


Hi David,
 
the case.inb that's written by TELNES2 is a "suggested" broadening input.
You are welcome to edit it and replace its values by whatever you deem more
fitting.
It seems (looking at experimental data) that the final state broadening is
energy-dependent - the lifetime broadening increases with energy, washing
out details at higher energy.  How exactly the broadening depends on energy,
is not clear.  The broadening program has a few models that may or may not
work well for you, but that some people have found useful.  I believe that
C. Hebert provides references in her overview paper.  If not, I can find
them for you, if you like.
 
There is no link to the post-processing of experimental spectra (background
subtraction etc.); we are merely trying to capture the energy-dependence of
the lifetime of the final states.  (Other parts of the broadening program
treat the core hole lifetime and the spectrometer resolution broadening.)
 
If you find that another model works better, or have useful feedback to give
on broadening of ELNES spectra, please don't hesitate to share it.
 
Kevin.
 
 
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
 
phone +1 206 543 3904 
fax +1 206 685 0635 
e-mail kevin.jorissen at ua.ac.be 
web page http://fraangelico.phys.washington.edu/~jorissen

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of David Holec
Sent: Thu 8/9/2007 3:01
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] Set up of broadening by Telnes



Dear Wien2k users,

I've just noticed that when the case.inb file is written by either
writeorientedangularspectrum.f or writeaveragedenergyspectrum.f (subroutines
of TELNES2, see SRC_telnes2), it always sets the valence broadening to be
linear with E (i.e. w=1). The broadening program offers four different
valance broadenings (w=0...3, see valencebroadening.f in SRC_broadening).
What are the reasons for that? Why TELNES2 always chooses linear broadening
and not, for example, the linear broadening (w=0)? Is this related the
post-processing of the experimental spectra (i.e. the background is
subtracted or not)?

Thanks for you help.
David
__________________________________________________

David Holec              
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.  

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________





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