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 |
|---|---|
| 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 |
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Keywords
- Cuprate
- Electronic structure
- Frustration
- Low-dimensional magnetism
- LSDA + U
- Oxychloride
- Pyrochlore
- Specific heat
- Susceptibility
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
New pyrochlore-like compound Cu2OCl2 with S = 1/2. / Okabe, H.; Suzuki, K.; Kawashima, K.; Muranaka, T.; Akimitsu, Jun.
In: Journal of the Physical Society of Japan, Vol. 75, No. 12, 123705, 12.2006.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - New pyrochlore-like compound Cu2OCl2 with S = 1/2
AU - Okabe, H.
AU - Suzuki, K.
AU - Kawashima, K.
AU - Muranaka, T.
AU - Akimitsu, Jun
PY - 2006/12
Y1 - 2006/12
N2 - 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.
AB - 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.
KW - Cuprate
KW - Electronic structure
KW - Frustration
KW - Low-dimensional magnetism
KW - LSDA + U
KW - Oxychloride
KW - Pyrochlore
KW - Specific heat
KW - Susceptibility
UR - http://www.scopus.com/inward/record.url?scp=33847289394&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33847289394&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.75.123705
DO - 10.1143/JPSJ.75.123705
M3 - Article
AN - SCOPUS:33847289394
VL - 75
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 12
M1 - 123705
ER -