[Wien] Calculating ELNES-Spectra

[Jorissen Kevin]

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: do 11/27/2003 4:35 
	

	>  I programmed a little script for myself which can do this, this is not
	> very complicated.
	
	Simple enough that I might be able to use it? Maybe then experiment and
	calculation match better.
	

	I'll have a look at it (see whether it contains a little info on how to use it) and if it's not too ugly, I'll show it to you tomorrow, okay?
	> As to  your second question, the '0' of the elnes
	> spectrum corresponds to the threshold energy that you specify in
	> case.innes.  So the 'real' energy loss is given by that on the x-axis, plus
	> the threshold energy of case.innes.
	
	I thought so, but shouldn't changing the threshold energy (I suppose you are
	referring to line 6 of case.innes, "E-Loss of 1st edge") change the
	x-axis-value the plot starts?

	

	No.  The value that you specify in case.innes is taken as the position of the core level w.r.t. the Fermi level.  So by changing the threshold energy, you modify the meaning of '0 energy' in the plot.  (And also the spectrum will depend slightly on it).  Telnes does not take the position of the core level from the scf calculation because this is usually quite inaccurate (contrarily, core level splittings, eg. L2-L3 splitting, were quite good for the cases that I looked at).

	The threshold itself may be at higher energy (above 0) if you have a band gap material (plot elnes and dos together and you'll see that it matches).  Or a little lower obviously if you use large broadening ;-).

	 

	Kevin.

	 

	
	
	Sincerely,
	- --
	Michael Frotscher
	

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