Singlet and triplet doped-hole configurations

V. Anisimov, S. Yu Ezhov, T. Rice

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


The ordered alloy (Formula presented)(Formula presented)(Formula presented)(Formula presented) is found to be a band insulator in local density approximation (LDA) calculations with the unoccupied conduction band having predominantly (Formula presented) symmetry and substantial weight in O 2p orbitals. This is equivalent to a predominant local singlet configuration (Formula presented)L or a low-spin (Formula presented) ion with both holes in orbits having (Formula presented) symmetry, i.e., Zhang-Rice singlets. A fairly modest reduction of the apical Cu-O bond length is sufficient to stabilize a high spin triplet (Formula presented) ionic configuration with holes in both (Formula presented) and (Formula presented) orbits in LDA + U calculations. This leads us to identify the low energy triplet excitation found in nuclear quadrupole resonance studies by Yoshinari et al. as a local high-spin (Formula presented) ionic configuration accompanied by a substantial reduction of the apical Cu-O separation, i.e., an anti-Jahn-Teller triplet polaron.

Original languageEnglish
Pages (from-to)12829-12832
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
Publication statusPublished - 1997
Externally publishedYes


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