Universität zu Köln

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:	Creators Email ORCID ORCID Put Code Tsirlin, A. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Rabie, M. G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Efimenko, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Hu, Z. UNSPECIFIED UNSPECIFIED UNSPECIFIED Saez-Puche, R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Tjeng, L. H. UNSPECIFIED UNSPECIFIED UNSPECIFIED
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:	Keywords Language MAGNETIC-PROPERTIES; RCRO4 OXIDES Multiple languages Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/43210