Re: Right stoichiometry

[Alex Ankudinov <alex@leonardo.phys.washington.edu>]

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From: Alex Ankudinov <alex@leonardo.phys.washington.edu>
To: "FEFF Users" <feffusers@u.washington.edu>
Subject: Re: Right stoichiometry
In-Reply-To: <Pine.LNX.4.44.0302131639510.29056-100000@cab.cnea.gov.ar>
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Hi Sergio,

Yes, you should add calculated spectra multiplied by m's.
As in you example of SnO_2, you should add M4 and M5 edges
of Sn and K-edge of O multiplied by 2. Of course the addition
should be done after transforming to Angstrom**2 or Mbarns,
as specified in FEFF8 document.

Best wishes
Alexei Ankudinov

On Thu, 13 Feb 2003, Sergio Moreno wrote:

> Dear users,
>=20
> I am starting to use feff8.20 for calculations of ELNES. My spectrum has=
=20
> 3 edges overlapped.=20
> I would like to ask you some advice about how to add properly the=20
> calculated ELNES. I am actually adding the absolute cross-sections as=20
> indicated in page 42 in the manual. Because we are dealing with a=20
> compound of the type AmXn my question is how to consider the=20
> right stoichiometry.
> I think that the stoichiometry is implicit in the list of atoms generated=
=20
> with the crystal structure data but I am not completely sure about this=
=20
> point.=20
> Is it OK or should we multiply each calculated curve by m or n?.
>=20
> Thank you in advance for your help.
>=20
> Sergio.
>=20
>=20
> --=20
>   M. Sergio Moreno
>   Centro At=F3mico Bariloche
>   8400 - San Carlos de Bariloche
>   Argentina
>=20