Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-07-23Online Publication Date
2012-07-23Print Publication Date
2012-08Permanent link to this record
http://hdl.handle.net/10754/562246
Metadata
Show full item recordAbstract
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.Citation
Schwingenschlögl, U., Schuster, C., & Frésard, R. (2012). A route to transparent bulk metals. Physica Status Solidi (RRL) - Rapid Research Letters, 6(8), 327–330. doi:10.1002/pssr.201206275Sponsors
Useful discussions with K. Poeppelmeier and U. Luders are warmly acknowledged. Financial support by the Deutsche Forschungsgemeinschaft within TRR 80 (CS), by the Region Basse-Normandie and the Ministere de la Recherche is gratefully acknowledged.Publisher
Wileyae974a485f413a2113503eed53cd6c53
10.1002/pssr.201206275