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We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001)surface by means of highly precise first-principles all-electron FLAPWcalculations.  Total energy calculations for the Si- and C-terminated surfaces reveal highNi-SiC adsorption energies, with respect to other metals, confirmining thestrong 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 tostrong $p$-$d$ hybridization, common to both surface terminations and differentadsorption sites and despite the large mismatch, can stabilize overlayergrowth. A detailed analysis of the bonding mechanism, hybridization of thesurface states, charge transfer and surface core level shifts reveals thestrong covalent character of the bonding. After a proper accounting of theMadelung term, the core level shift is shown to follow the charge transfertrend.Comment: 11 pages and 6 figures, Latex-file, submitted to Phys.Rev.

physical review. b, condensed matter

Energetics and bonding properties of the Ni /β-SiC (001) interface: An<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>ab</mml:mi><mml:mi /><mml:mi>initio</mml:mi></mml:math>study

Energetics and bonding properties of the Ni /β-SiC (001) interface: Anabinitiostudy