Published October 26, 2016
| Version v1
Publication
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
Contributors
Description
Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates
of the magnetic coupling J and hopping parameters t of CaCu2O3. It is shown that this copper oxide
compound is best described as a quasi-one-dimensional spin chain with weak interchain interactions within and
between the Cu2O3 planes. This magnetic structure is not reflected in the hopping parameters, since we find a
large interplane hopping. Hence, the use of the simple second-order expression that relates J, t, and the on-site
repulsion U sJ=−4t2 /Ud is not justified in all cases
Additional details
Identifiers
- URL
- https://idus.us.es/handle/11441/48182
- URN
- urn:oai:idus.us.es:11441/48182