Electronic structure of undoped and doped La2CuO4: A Hartree-Fock cluster study

P. Saalfrank, M. A. Abdel-Raouf, J. Ladik, R. F. Wood

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


By use of the ab initio Hartree-Fock method, La2CuO4 in undoped and doped form is studied by cluster calculations that take the La atoms explicitly into account. In these computations the important effects of the crystal field are studied in detail. Density-of-states curves are computed and compared with experiment and other calculations. The charge and spin distributions and the extent of covalent bonding in La2CuO4 are examined: We have found the bonding to be nearly ionic. Covalency becomes more important if one La atom in La2CuO4 is replaced by one of the alkaline-earth elements (Ba, Sr, Ca, or Mg). This doping produces holes in the CuO2 planes that are mainly oxygenlike and are of f symmetry. The alkaline-earth atoms are fully ionized, thus suggesting that theoretical models based on the polarizability of these substituents may not be valid.

Original languageEnglish
Pages (from-to)8824-8832
Number of pages9
JournalPhysical Review B
Issue number13
Publication statusPublished - 1990
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics


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