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Nuclear quadrupole resonance spectrum of La{sub 2}CuO{sub 4}

Journal Article · · Physical Review Letters
 [1]
  1. Theoretical Division, MSB268, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
I report the results of {ital ab} {ital initio} quantum chemistry calculations addressing the nuclear quadrupole resonance (NQR) spectra of hole-doped La{sub 2}CuO{sub 4}. The experimental spectra point to two Cu environments, with a main peak, corresponding to a predominantly {ital d}{sup 9} Cu site, and a satellite at {similar_to}3 MHz higher frequency. The cluster calculations exhibit broken-symmetry solutions in which an additional hole localizes on a single CuO{sub 6} unit, and predict a satellite in the NQR spectrum 2.7 MHz above the main peak. The satellite corresponds to Cu sites neighboring a localized hole. I conclude that some ({similar_to}25%) of the holes doped in to La{sub 2{minus}{ital x}}Sr{sub {ital x}}CuO{sub 4} are localized on the NQR time scale of {similar_to}1 {mu}sec.
OSTI ID:
83988
Journal Information:
Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 4 Vol. 75; ISSN 0031-9007; ISSN PRLTAO
Country of Publication:
United States
Language:
English