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

G. Profeta, A. Continenza, Arthur J Freeman

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We investigate the adsorption of a Ni monolayer on the β-SiC (001) 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 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.

Original languageEnglish
Article number045303
Pages (from-to)453031-453037
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number4
Publication statusPublished - Jul 15 2001

ASJC Scopus subject areas

  • Condensed Matter Physics

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