Electronic structure and bonding at the Al-terminated Al(111)/α-Al 2O 3(0001) interface: A first principles study

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

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

1 Scopus citations

Abstract

We have performed ab initio calculations to determine the bonding character of the Al-terminated Al(111)/α-Al 2O 3(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)
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsC Carter, X Pan, K Sickafus, H Tuller, T Wood
Volume654
StatePublished - 2001
Externally publishedYes
EventStructure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States
Duration: Nov 27 2000Nov 29 2000

Other

OtherStructure Property Relationships of Oxide Surfaces and Interfaces
CountryUnited States
CityBoston, MA
Period11/27/0011/29/00

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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    Siegel, D. J., Hector, L. G., & Adams, J. (2001). Electronic structure and bonding at the Al-terminated Al(111)/α-Al 2O 3(0001) interface: A first principles study. In C. Carter, X. Pan, K. Sickafus, H. Tuller, & T. Wood (Eds.), Materials Research Society Symposium - Proceedings (Vol. 654)