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Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA2Ru2O7−y

✍ Scribed by K.-S. Lee; D.-K. Seo; M.-H. Whangbo

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
235 KB
Volume
131
Category
Article
ISSN
0022-4596

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✦ Synopsis

The metal-versus-semiconductor behavior of ruthenium pyrochlores A 2 Ru 2 O 7؊y was examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of the t 2g -block bands of A 2 Ru 2 O 7؊y increases with increasing Ru-O-Ru bond angle, and the Ru-O-Ru angle increases with increasing size of the A cation. There is a good linear relationship between the ionic radius of the A cation and the Ru-O-Ru bond angle. This relationship makes it possible to calculate the amount of the O atom vacancy based on the observed Ru-O-Ru angle in Tl 2 Ru 2 O 7؊y .

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