Atomic forces and electronic properties of Pd(001) and Rh(001) thin films

1 June 1996

journal article
research article
Published by Taylor & Francis in Philosophical Magazine Letters

Vol. 73 (6) , 385-394
https://doi.org/10.1080/095008396180669

Abstract

The electronic structure and atomic forces of three- and five-layer films of Rh(001) and Pd(001) have been calculated by means of the full-potential linear augmented-plane-wave (FLAPW) method combined with the Car-Parrinello model and the local-density functional approximation. The HellmannFeymann forces obtained were used to optimize the thin-film surface structure. The surface interlayer spacing changes deltad12 are found to be very similar for Rh(001) and Pd(001) films. The surface core level shifts, estimated in the framework of the all-electron FLAPW method, are in good overall agreement with recent X-ray photoemission experiments. No magnetic moment for the surface atoms was obtained for the three-layer films.

Keywords

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