Tsirlin, A. A., Rabie, M. G., Efimenko, A., Hu, Z., Saez-Puche, R. and Tjeng, L. H. (2014). Importance of tetrahedral coordination for high-valent transition-metal oxides: YCrO4 as a model system. Phys. Rev. B, 90 (8). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

We have investigated the electronic structure of the high oxidation state material YCrO4 within the framework of the Zaanen-Sawatzky-Allen phase diagram. While Cr4+-based compounds such as SrCrO3/CaCrO3 and CrO2 can be classified as small-gap or metallic negative-charge-transfer systems, we find using photoelectron spectroscopy that YCrO4 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 Cr5+ ions in YCrO4 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.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Tsirlin, A. A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Rabie, M. G.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Efimenko, A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hu, Z.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Saez-Puche, R.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Tjeng, L. H.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-432104
DOI: 10.1103/PhysRevB.90.085106
Journal or Publication Title: Phys. Rev. B
Volume: 90
Number: 8
Date: 2014
Publisher: AMER PHYSICAL SOC
Place of Publication: COLLEGE PK
ISSN: 2469-9969
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
MAGNETIC-PROPERTIES; RCRO4 OXIDESMultiple languages
Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed MatterMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/43210

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