Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA                         2                         Ru                         2                         O                         7-y

K. S. Lee; D. K. Seo; M. H. Whangbo

doi:10.1006/jssc.1997.7497

Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y

K. S. Lee, D. K. Seo, M. H. Whangbo

Research output: Contribution to journal › Editorial › peer-review

70 Scopus citations

Abstract

The metal-versus-semiconductor behavior of ruthenium pyrochloresA 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 thet _2g -block bands ofA 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 theAcation. There is a good linear relationship between the ionic radius of theAcation 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 .

Original language	English (US)
Pages (from-to)	405-408
Number of pages	4
Journal	Journal of Solid State Chemistry
Volume	131
Issue number	2
DOIs	https://doi.org/10.1006/jssc.1997.7497
State	Published - Jul 1997
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1006/jssc.1997.7497

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Lee, K. S., Seo, D. K., & Whangbo, M. H. (1997). Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y Journal of Solid State Chemistry, 131(2), 405-408. https://doi.org/10.1006/jssc.1997.7497

Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y . / Lee, K. S.; Seo, D. K.; Whangbo, M. H.
In: Journal of Solid State Chemistry, Vol. 131, No. 2, 07.1997, p. 405-408.

Research output: Contribution to journal › Editorial › peer-review

Lee, KS, Seo, DK & Whangbo, MH 1997, ' Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y ', Journal of Solid State Chemistry, vol. 131, no. 2, pp. 405-408. https://doi.org/10.1006/jssc.1997.7497

Lee KS, Seo DK, Whangbo MH. Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y Journal of Solid State Chemistry. 1997 Jul;131(2):405-408. doi: 10.1006/jssc.1997.7497

Lee, K. S. ; Seo, D. K. ; Whangbo, M. H. / Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y In: Journal of Solid State Chemistry. 1997 ; Vol. 131, No. 2. pp. 405-408.

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title = " Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA 2 Ru 2 O 7-y ",

abstract = " The metal-versus-semiconductor behavior of ruthenium pyrochloresA 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 thet 2g -block bands ofA 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 theAcation. There is a good linear relationship between the ionic radius of theAcation 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 .",

author = "Lee, {K. S.} and Seo, {D. K.} and Whangbo, {M. H.}",

note = "Funding Information: This work was supported by the U.S. Department of Energy, Office of Basic Sciences, Division of Materials Sciences, under Grant DE-FG05-86ER45259. Work at the Catholic University of Korea was supported by Grant C044677-I and by Grant BSRI-96-3421 from the Ministry of Education.",

year = "1997",

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AU - Whangbo, M. H.

N1 - Funding Information: This work was supported by the U.S. Department of Energy, Office of Basic Sciences, Division of Materials Sciences, under Grant DE-FG05-86ER45259. Work at the Catholic University of Korea was supported by Grant C044677-I and by Grant BSRI-96-3421 from the Ministry of Education.

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N2 - The metal-versus-semiconductor behavior of ruthenium pyrochloresA 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 thet 2g -block bands ofA 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 theAcation. There is a good linear relationship between the ionic radius of theAcation 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 .

AB - The metal-versus-semiconductor behavior of ruthenium pyrochloresA 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 thet 2g -block bands ofA 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 theAcation. There is a good linear relationship between the ionic radius of theAcation 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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Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA ₂ Ru ₂ O _7-y

Abstract

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