[Wien] isomer shift

[Ricardo Faccio]

DDear Antonio
The isomer shift can be determined by:
IS=alpha(rho(Fe) - rho(Fe_reference).
rho(): stands for the density at the nucleus
Additionally you need a good alpha coefficient, which converts from
e/(a.u)^3 to mm/s.
For complete details see:
Ch. Spiel, P. Blaha, K.Schwarz: Density functional calculations on the
charge-ordered and valence-mixed modification of YBaFe2O5,Phys. Rev. B 79
115123
Regards
Ricardo

>
>
>
> Dear users
>
>
> I am having trouble finding the Isomer Shift of Fe atom
>  Could someone help me.
>
>
>
>
>  Dr. Antonio V. of Santo
>
>
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-- 
-------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de Física
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 924 98 59
         598 2 929 06 48
  Fax:   598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm