%0 Journal Article
%T Energetics and bonding properties of the Ni/$¦Â$-SiC (001) interface: an ab-initio study
%A G. Profeta
%A A. Continenza
%A A. J. Freeman
%J Physics
%D 2001
%I arXiv
%R 10.1103/PhysRevB.64.045303
%X We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3-7.4 eV, are shown to be related to strong $p$-$d$ hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core level shift is shown to follow the charge transfer trend.
%U http://arxiv.org/abs/cond-mat/0102373v1