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  Importance of tetrahedral coordination for high-valent transition-metal oxides: YCrO4 as a model system

Tsirlin, A. A., Rabie, M. G., Efimenko, A., Hu, Z., Saez-Puche, R., & Tjeng, L. H. (2014). Importance of tetrahedral coordination for high-valent transition-metal oxides: YCrO4 as a model system. Physical Review B, 90(8): 085106, pp. 1-6. doi:10.1103/PhysRevB.90.085106.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0023-CF4B-F Version Permalink: http://hdl.handle.net/21.11116/0000-0000-6EC0-C
Genre: Journal Article

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 Creators:
Tsirlin, A. A.1, Author              
Rabie, M. G.2, Author              
Efimenko, A.2, Author              
Hu, Z.3, Author              
Saez-Puche, R.4, Author
Tjeng, L. H.5, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
3Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              
4External Organizations, ou_persistent22              
5Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863452              

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 Abstract: We have investigated the electronic structure of the high oxidation state material YCrO 4 within the framework of the Zaanen-Sawatzky-Allen phase diagram. While Cr 4+-based compounds such as SrCrO 3/CaCrO 3 and CrO 2 can be classified as small-gap or metallic negative-charge-transfer systems, we find using photoelectron spectroscopy that YCrO 4 is a robust insulator despite the fact that its Cr ions have an even higher formal valence state of 5+. We reveal using band-structure calculations that the tetrahedral coordination of the Cr 5+ ions in YCrO 4 plays a decisive role, namely to diminish the bonding of the Cr 3d states with the top of the O 2p valence band. This finding not only explains why the charge-transfer energy remains effectively positive and the material stable, but also opens up a new route to create doped carriers with symmetries different from those of other transition-metal ions.

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 Dates: 2014-08-08
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: ISI: 14500470
DOI: 10.1103/PhysRevB.90.085106
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Title: Physical Review B
  Other : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 90 (8) Sequence Number: 085106 Start / End Page: 1 - 6 Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008