Ab-initio calculation of the β-SiC/Ni interface

A. Blasetti*, G. Profeta, S. Picozzi, A. Continenza, A. J. Freeman

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We investigate the adsorption of a Ni monolayer on the β-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-termiuated surfaces reveal high Ni adsorption energies, with respect to other metals, confirming 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, which, despite the large mismatch, may stabilize overlayer growth. A detailed analysis of the bonding mechanism, in terms of density of states and hybridization of the surface states, reveals the strong covalent character of the bonding. We also calculate and discuss the Schottky barrier heights at the Ni/SiC junction for both terminations.

Original languageEnglish (US)
Title of host publicationWide-Bandgap Electronics
PublisherMaterials Research Society
Number of pages6
ISBN (Print)1558996168, 9781558996168
StatePublished - 2001
Event2001 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 16 2001Apr 20 2001

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2001 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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