Regensburg 1998 – scientific programme

Parts | Days | Selection | Search | Downloads | Help

M: Metallphysik

M 4: Atomare Fehlstellen

M 4.1: Talk

Monday, March 23, 1998, 10:10–10:30, H 33

Lattice Relaxations around Transition Metal Impurities in Iron — •T. Korhonen, N. Papanikolaou, N. Stefanou, R. Zeller, and P.H. Dederichs — Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich

We present first-principles calculations of forces and lattice relaxations in bcc Fe. In particular, relaxations around 3d, 4d, and 5d transition metal impurities are calculated. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green’s function method for defects and employ the local spin density approximation for the exchange and correlation effects. The non-spherical parts of the potential and the charge density are treated correctly, while the forces are calculated by an ionic version of the Hellmann-Feynman theorem. Lattice statics methods are used to describe the longer ranged relaxations. The results are compared with EXAFS data for the relaxations of nearest neighbors and with lattice parameter measurements for the volume changes.