Energetics and bonding properties of the Ni /β-SiC (001) interface: An (formula presented) study

We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave 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 (formula presented) 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.