Electronic structure and bonding at the Al-terminated Al(111)/α-Al2O3(0001) interface: A first principles study

Donald J. Siegel, Louis G. Hector, James Adams

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

We have performed ab initio calculations to determine the bonding character of the Al-terminated Al(111)/α-Al2O3(0001) interface. By using an optimized model in which all atomic coordinates were relaxed to their minimum energy positions, we have determined that Al-O bonds constitute the primary interfacial bonding interaction. Our electron localization, Mayer bond order, and Mulliken population analyses reveal that these bonds are very similar to the cation-anion bonds found in the bulk oxide, and are therefore mainly ionic, with a smaller amount of covalent character. However, there is also evidence of metal-cation bonding across the interface, a result which could be significant to understanding bonding at interfaces with other corundum-like oxides.

Original languageEnglish (US)
Pages (from-to)AA4.2.1-AA4.2.6
JournalMaterials Research Society Symposium - Proceedings
Volume654
StatePublished - 2001
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Electronic structure and bonding at the Al-terminated Al(111)/α-Al<sub>2</sub>O<sub>3</sub>(0001) interface: A first principles study'. Together they form a unique fingerprint.

  • Cite this