KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractHypothetical 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.
SponsorsUseful discussions with K. Poeppelmeier and financial support by the Deutsche Forschungsgemeinschaft (SFB 484) are gratefully acknowledged.
JournalChemical Physics Letters