Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

Cluster-model calculation of the electronic structure of CuO: A model material for the high-Tc superconductors

There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

Eskes, H., Tjeng, L. H., & Sawatzky, G. A. (1990). Cluster-model calculation of the electronic structure of CuO: A model material for the high-Tc superconductors. Physical Review B, 41(1), 288-299. doi:10.1103/PhysRevB.41.288.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0019-1ECE-9
In this paper we describe the details of several model Hamiltonian cluster calculations, suitable for describing various spectroscopic data of CuO. By treating the d-d Coulomb and exchange interactions within the full atomic multiplet theory and using symmetry-dependent Cu-O hybridizations, we do a detailed comparison to photoelectron spectroscopic data, thereby obtaining reliable values for the parameters of an Anderson-model Hamiltonian. We present a study of the allowable ranges of such parameters and a discussion of the applicability to high-Tc copper compounds. For the latter we investigate the influence of the out-of-plane apex oxygen, which is found to be small for the photoelectron spectrum for known Cu-O distances. From a study of the dependence of the nature of the first ionization state on the apex-O–to–Cu distance as well as on the apex-O 2p state orbital energy, we determine the values for which this state changes from a singlet to a triplet. However, in all cases this state remains d9L in character. From the parameters obtained for CuO, we derive an O 2p–Cu 3d exchange interaction of 3.4 eV for x2-y2 symmetry orbitals. In addition we calculate the energies of the optical d-d transitions and find all three of these to be clustered around 1.4±0.1 eV.