[Wien] isomer shift

[vandao at urisan.tche.br]

I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?




> 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
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
> --
> -------------------------------------------------
>   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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>