Re: Titanium LIII edge XANES spectra

["John J. Rehr" <jjr@leonardo.phys.washington.edu>]

Dear Valmor,

  Unfortunately, the answer is no close to the edge. The reason
is that many-body effects, in particular screening of the x-ray field
are especially important near the edge in Ti, V, and other light
transition metals. FEFF8 becomes more accurate for the heavier
metals provided the NOHOLE card is used. For a discussion please see
our paper:

``Dynamic screening effects in x-ray absorption spectra,"
A. L. Ankudinov A. I. Nesvizhskii, and J. J. Rehr,
Phys. Rev. B. 67, 115120 (2003).

 We're presently working on improvements to FEFF8 that will take care
of such problems.

 Cheers,
 John Rehr


On Tue, 21 Oct 2003, Valmor Mastelaro wrote:

> 
> >Dear FEFF users,
> 
>          I would like to know if we can calculate the XANES spectra at low 
> energy as at the LIII edge of Titanium atom (456 eV) using the FEFF8.2 version.
> 
>          Thanks
> 
>          Valmor Mastelaro
> 
> 
> Valmor Roberto Mastelaro
> Instituto de Física de São Carlos
> Universidade de São Paulo
> C.P. 369
> CEP 1360-970
> São Carlos, S.P. Brasil
> Tel: 5516 273-9828
> Fax: 5516 273-9824
> http://www.ccmc.if.sc.usp.br 
>