Abstract
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 language | English |
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Article number | 123705 |
Journal | journal of the physical society of japan |
Volume | 75 |
Issue number | 12 |
DOIs | |
Publication status | Published - Dec 2006 |
Externally published | Yes |
Keywords
- Cuprate
- Electronic structure
- Frustration
- LSDA + U
- Low-dimensional magnetism
- Oxychloride
- Pyrochlore
- Specific heat
- Susceptibility
ASJC Scopus subject areas
- Physics and Astronomy(all)