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The electronic structure of CaCuO2and SrCuO2
- Source :
- Journal of Physics: Condensed Matter. 11:4637-4646
- Publication Year :
- 1999
- Publisher :
- IOP Publishing, 1999.
-
Abstract
- We have calculated and compared the electronic structures of both the 1D CuO-chain compound SrCuO2 and the 2D CuO2-plane material CaCuO2, on the basis of the local-spin-density approximation (LSDA) and the on-site Coulomb interaction correction (LSDA+U). The LSDA calculation gives a nonmagnetic and metallic solution as usual for CaCuO2, while it yields an antiferromagnetic (AFM) and insulating one for SrCuO2 due to the decreasing pd hybridization and the subsequent spin polarization with lowering dimensionality. Strongly in favour of orbital and spin polarizations of the Cu 3d states, the U interaction dominates in forming the charge transfer insulating character of both of the AFM cuprates. Some of the differences between the electronic structures can be qualitatively accounted for by the variance of dimensionality.
- Subjects :
- Condensed matter physics
Spin polarization
Chemistry
Charge (physics)
Electronic structure
Condensed Matter Physics
Condensed Matter::Superconductivity
Coulomb
Antiferromagnetism
Condensed Matter::Strongly Correlated Electrons
General Materials Science
Cuprate
Electronic band structure
Spin (physics)
Subjects
Details
- ISSN :
- 1361648X and 09538984
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter
- Accession number :
- edsair.doi...........15ded1cd462afe465f87b85d51c0893c