Volume 50, Number 6, June II 2000
|Page(s)||789 - 795|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 September 2002|
Interpretation of nuclear quadrupole resonance spectra in doped La2CuO4
Physik-Institut, Universität Zürich -
CH-8057 Zürich, Switzerland
Accepted: 12 April 2000
The nuclear quadrupole resonance (NQR) spectrum of strontium-doped La2CuO4 surprisingly resembles the NQR spectrum of La2CuO4 doped with excess oxygen, both spectra being dominated by a main (A) peak and one principal satellite (B) peak at similar frequencies. Using first-principles cluster calculations, this is investigated here by calculating the electric field gradient (EFG) at the central copper site of the cluster after replacing a lanthanum atom in the cluster with a strontium atom or adding an interstitial oxygen to the cluster. In each case the EFG was increased by approximately 10% leading unexpectedly to the explanation that the NQR spectra are only accidentally similar and the origins are quite different.
PACS: 74.25.Jb – Electronic structure / 71.15.Mb – Density functional theory, local density approximation / 76.60.Gv – Quadruple resonance
© EDP Sciences, 2000
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