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 F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica 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
