Abstract
Hypothetical corundum-based compounds are studied by electronic structure calculations. One quarter of the Al atoms in Al2O3 is replaced by a 3d transition metal from the M = Ti, ..., Zn (d1, ..., d9) series. Structure optimisations are performed for all the M-Al2O3 compounds and the electronic states are evaluated. Due to the M substitutes, narrow partially filled bands are formed at the Fermi energy. Beyond, for M = Ni and M = Cu the optical properties of Al2O3 in the visible range are conserved, while for M = Ti, ..., Co the systems form high accuracy optical filters. Since the compounds absorb the infrared radiation, the M = Ni and M = Cu systems are good candidates for heat-protective coatings. © 2009 Elsevier B.V. All rights reserved.
Original language | English (US) |
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Pages (from-to) | 62-67 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 481 |
Issue number | 1-3 |
DOIs | |
State | Published - Oct 2009 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: Useful discussions with K. Poeppelmeier and financial support by the Deutsche Forschungsgemeinschaft (SFB 484) are gratefully acknowledged.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry