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

K. S. Lee, Dong Kyun Seo, M. H. Whangbo

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

The metal-versus-semiconductor behavior of ruthenium pyrochloresA2Ru2O7-ywas examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of thet2g-block bands ofA2Ru2O7-yincreases 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 Tl2Ru2O7-y.

Original languageEnglish
Pages (from-to)405-408
Number of pages4
JournalJournal of Solid State Chemistry
Volume131
Issue number2
DOIs
Publication statusPublished - Jul 1997

Fingerprint

Ruthenium
Band structure
Vacancies
Metals
Semiconductor materials
Atoms
Electrons
electronics
ruthenium
radii
metals
atoms
electrons

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA2Ru2O7-y . / Lee, K. S.; Seo, Dong Kyun; Whangbo, M. H.

In: Journal of Solid State Chemistry, Vol. 131, No. 2, 07.1997, p. 405-408.

Research output: Contribution to journalArticle

@article{adc496f580774c5186ec8c9f909f29c7,
title = "Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA2Ru2O7-y",
abstract = "The metal-versus-semiconductor behavior of ruthenium pyrochloresA2Ru2O7-ywas examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of thet2g-block bands ofA2Ru2O7-yincreases 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 Tl2Ru2O7-y.",
author = "Lee, {K. S.} and Seo, {Dong Kyun} and Whangbo, {M. H.}",
year = "1997",
month = "7",
doi = "10.1006/jssc.1997.7497",
language = "English",
volume = "131",
pages = "405--408",
journal = "Journal of Solid State Chemistry",
issn = "0022-4596",
publisher = "Academic Press Inc.",
number = "2",

}

TY - JOUR

T1 - Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA2Ru2O7-y

AU - Lee, K. S.

AU - Seo, Dong Kyun

AU - Whangbo, M. H.

PY - 1997/7

Y1 - 1997/7

N2 - The metal-versus-semiconductor behavior of ruthenium pyrochloresA2Ru2O7-ywas examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of thet2g-block bands ofA2Ru2O7-yincreases 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 Tl2Ru2O7-y.

AB - The metal-versus-semiconductor behavior of ruthenium pyrochloresA2Ru2O7-ywas examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of thet2g-block bands ofA2Ru2O7-yincreases 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 Tl2Ru2O7-y.

UR - http://www.scopus.com/inward/record.url?scp=0006817605&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006817605&partnerID=8YFLogxK

U2 - 10.1006/jssc.1997.7497

DO - 10.1006/jssc.1997.7497

M3 - Article

VL - 131

SP - 405

EP - 408

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

SN - 0022-4596

IS - 2

ER -