[Wien] PLEASE HELP-Simulation of muliple element ELNES of binary composition materials

[Philippe Moreau]

a s a écrit :

> Hello Folks
>
> I am running Wien2K_03 on a Pentium 4 2GHz machine with a Red hat 
> Linux 7.3 operating system.
>
> The purpose of my calculations is to simulate the carbon k-edge and 
> nitrogen k-edge ELNES of graphite with a low concentration of 
> individual C atoms substitutionally replaced by N atoms.
>
> In order to do this simulation, I have constructed a supercell 
> consisting of 8 atoms, with one C atom replaced with a N atom. The 
> entire calculation runs perfectly from start to finish, providing a 
> graphite-like carbon ELNES, as expected.
>
> However, when I try to produce the associated nitrogen ELNES, I run 
> into difficulties. I try to produce the associated nitrogen ELNES by 
> following exactly the same procedure as for simulating the carbon 
> ELNES, apart from modifying the ‘E-loss of 1st edge” parameter to 400 
> eV in the step ‘Edit input-file for ELNES’. I then obtain exactly the 
> same nitrogen ELNES as the carbon ELNES!

Hello ash279,

seems to me you should also select which atom you want to get the 
spectrum from ? i. e. 1, or 2 or 3.... if your N atom is n°4 put 4 in 
the first line.
the 400 eV parameter is just there to obtain the proper scattering 
conditions in your ELNES experiment (i. e. the thetaE)
TELNES does not know that the N Kedge lies around 400 eV
cheers
Philippe

-- 
Dr. Philippe MOREAU

Maître de Conférences à l'Université de Nantes

Institut des Matériaux Jean Rouxel
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