New pyrochlore-like compound Cu2OCl2 with S = 1/2

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

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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 Cu 2OCl2. 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 Cu 2OCl2 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.

Original languageEnglish
Article number123705
Journaljournal of the physical society of japan
Issue number12
Publication statusPublished - Dec 2006
Externally publishedYes


  • Cuprate
  • Electronic structure
  • Frustration
  • LSDA + U
  • Low-dimensional magnetism
  • Oxychloride
  • Pyrochlore
  • Specific heat
  • Susceptibility

ASJC Scopus subject areas

  • General Physics and Astronomy


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