[Pw_forum] EELNE Spectra

[Matteo Calandra]

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> Message: 1
> Date: Wed, 12 Dec 2012 10:00:45 -0800
> From: Sanjeev Gupta <physics.skgupta at gmail.com>
> Subject: [Pw_forum] EELNE Spectra
> To: PWSCF Forum <pw_forum at pwscf.org>
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> 	<CAB4TLPKLOQW9UO4pw0GfaCE8w_Yoq7Ar2XjBDhL7yiULe77GFw at mail.gmail.com>
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> Dear PWSCF users
>
> I am interested to calculated the Electron Energy Loss Near-Edge Fine
> spectra. I would like to know weather PWSCF can calculate?
> suggest.
>
>
>
> Best Regards
> Sanjeev
>

Dear Sanjeev,

   in the limit of small exchanged momentum, in the dipolar approximation
and for a K-edge, you can use XSpectra code. XSpectra code calculates
XAS spectra at the K-edge. However, under the assumptions mentioned 
above, EELS = XAS with epsilon (polarization of the X-ray beam) 
exchanged with k (exchanged momentum in eels).
Thus you can run xspectra with a given epsilon and you will get
the eels spectrum.
This is not true for higher multipoles.

M.
So you


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-- 
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Mineralogie et de Physique des Milieux Condenses de Paris
Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra