Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2009-10Permanent link to this record
http://hdl.handle.net/10754/561435
Metadata
Show full item recordAbstract
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.Citation
Schwingenschlögl, U., Schuster, C., & Frésard, R. (2009). Corundum-based transparent infrared absorbers. Chemical Physics Letters, 481(1-3), 62–67. doi:10.1016/j.cplett.2009.09.038Sponsors
Useful discussions with K. Poeppelmeier and financial support by the Deutsche Forschungsgemeinschaft (SFB 484) are gratefully acknowledged.Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2009.09.038