Charge distributions and valency in copper oxide crystals related to superconductivity

G. L. Goodman*, D. E. Ellis, E. E. Alp, L. Soderholm

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

We present an overview of the discrete variational method for calculating orbital states of a molecular cluster in the local density approximation. Then we introduce a new method of embedding a finite molecular cluster in a crystal lattice. This new technique of cluster weighting is based on the bulk stoichiometry of the crystal and the Mulliken populations for chemically complete atoms - those atoms that have all their covalently bonded nearest neighboring atoms also in the cluster. We have applied our new approach to calculate linear-combination-of-atomic-orbitals ground states for seven copper oxide crystals and Cu metal. The average net Mulliken charges calculated for Cu atoms in this way are shown to correlate well with the observed energies of the Cu K edge feature in x-ray absorption spectra of these materials. Several of these compounds are important to understanding the high Tc superconductivity of copper oxides.

Original languageEnglish (US)
Pages (from-to)2983-2992
Number of pages10
JournalThe Journal of Chemical Physics
Volume91
Issue number5
DOIs
StatePublished - 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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