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  Metal-Metal Bonding and Metallic Behavior in Some ABO2 Delafossites

Seshadri, R., Felser, C., Thieme, K., & Tremel, W. (1998). Metal-Metal Bonding and Metallic Behavior in Some ABO2 Delafossites. Chemistry of Materials, 10(8), 2189-2196. doi:10.1021/cm980079v.

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 Creators:
Seshadri, R.1, Author
Felser, C.2, Author              
Thieme, K.1, Author
Tremel, W.1, Author
Affiliations:
1external, ou_persistent22              
2External Organizations, ou_persistent22              

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 Abstract: We present results of ab initio band structure calculations on some ABO(2) delafossite oxides that have both the A and B sites occupied by transition metals. This class of materials includes insulators as well as some of the most conducting oxides. The calculations have been performed in order to understand the nature of the metallic and insulating states and the extensive metal-metal bonding displayed by these materials. The effect of polytypism on the electronic structure is examined. Among the interesting aspects of the electronic structure of these materials are the contributions from both A and B atoms to states near the Fermi energy and the highly disperse nature of bands derived from the d(z2) orbitals of the A atom. This last feature is expected to be important for stabilizing metallic ground states.

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 Dates: 1998-08-01
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000075504900027
DOI: 10.1021/cm980079v
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Title: Chemistry of Materials
  Other : Chem. Mater.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 10 (8) Sequence Number: - Start / End Page: 2189 - 2196 Identifier: ISSN: 0897-4756
CoNE: https://pure.mpg.de/cone/journals/resource/954925561571