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A route to transparent bulk metals
Author(s) -
Schwingenschlögl U.,
Schuster C.,
Frésard R.
Publication year - 2012
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201206275
Subject(s) - electronic structure , density functional theory , sapphire , materials science , metal , transition metal , chemical physics , band gap , host (biology) , ion , computational chemistry , chemistry , optoelectronics , physics , optics , metallurgy , biochemistry , biology , ecology , laser , organic chemistry , catalysis
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 2 O 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 2 O 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)