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 Citations (Scopus)

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

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Electronic structure
electronic structure
Oxides
Cations
Positive ions
cations
Corundum
oxides
Aluminum Oxide
Anions
Negative ions
aluminum oxides
Metals
anions
Electrons
metals
electrons
interactions
energy

ASJC Scopus subject areas

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

Cite this

Electronic structure and bonding at the Al-terminated Al(111)/α-Al2O3(0001) interface : A first principles study. / Siegel, Donald J.; Hector, Louis G.; Adams, James.

In: Materials Research Society Symposium - Proceedings, Vol. 654, 2001, p. AA4.2.1-AA4.2.6.

Research output: Contribution to journalArticle

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