Hypothetical compounds based on a sapphire host are investigated with respect to their structural as well as electronic features. The results are obtained by electronic structure calculations within density functional theory and the generalized gradient approximation. A quarter of the Al atoms in Al 2O 3 is replaced by a 4d transition metal M ion, with d 0 to d 9 electronic configuration. We perform structure optimizations for all the compounds and analyze the electronic states. Due to the sizeable band gap of the Al 2O 3 host, we can identify promising candidates for transparent bulk metals. We explain the mechanisms leading to this combination of materials properties. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
|Original language||English (US)|
|Number of pages||4|
|Journal||physica status solidi (RRL) - Rapid Research Letters|
|State||Published - Jul 23 2012|
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics