J. Phys. Soc. Jpn. 75 (2006) 123705 (4 pages)  |Previous Article| |Next Article|  |Table of Contents|
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Letters

New Pyrochlore-like Compound Cu₂OCl₂ with S=1/2

H. Okabe, K. Suzuki, K. Kawashima, T. Muranaka and J. Akimitsu

(Received July 6, 2006; Accepted October 24, 2006; Published December 11, 2006)

We report here on the magnetic properties of Cu₂OCl₂, the structure of which can be regarded either as a pyrochlore-like corner-shared tetrahedral network with S=1/2 or cross-linking chains of edge-sharing CuO₂Cl₂ squares. The magnetic susceptibility exhibits a broad maximum at approximately 140 K, indicating a low-dimensional feature, and drops at 70 K accompanied with a small specific-heat jump; however, it does not follow the typical S=1/2 linear chain model. The magnetic susceptibility can be explained by a mean field corrected chain model with a closed value of the intra- and interchain exchange constants; thus, magnetic frustration would be dominant over a low-dimensional feature in Cu₂OCl₂. From the band calculation results, we found that the Cu 3d on-site Coulomb interaction is essential to describe the electronic structure of Cu₂OCl₂. We conclude that Cu₂OCl₂ should be regarded as a 3D material that has the potential to combine the pyrochlore-like geometrical frustration and the strong correlation among the Cu 3d electrons. ©2006 The Physical Society of Japan

KEYWORDS: pyrochlore, cuprate, oxychloride, frustration, low-dimensional magnetism, susceptibility, specific heat, electronic structure, LSDA+U
URL: http://jpsj.ipap.jp/link?JPSJ/75/123705/
DOI: 10.1143/JPSJ.75.123705

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