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Title

Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4
Authors
Renold, S.
Heine, Thomas
Weber, Jacques
Meier, P.F.
Published in Physical review. B, Condensed matter and materials physics. 2003, vol. 67, no. 2, 24501
Abstract The electronic structure of La2CuO4 has been investigated using first-principles cluster calculations and the chemical shieldings at the copper nucleus have been determined with several state-of-the-art quantum chemical methods. We have also calculated the copper shieldings for CuCl, which is often used as a reference substance for copper nuclear magnetic resonance shifts measurements, and found an appreciable paramagnetic contribution in agreement with precise measurements. The calculated chemical shift at the copper nucleus in La2CuO4 for an applied field parallel to the CuO2 planes is generally smaller than, but still in reasonable agreement with, the values derived from experiment with the assumption that the spin susceptibility vanishes at zero temperature. For the field perpendicular to the planes, the quantum chemical result is substantially smaller than the experimental data but in accord with a perturbation theoretical estimate. Inconsistencies in previous representations and interpretations of the copper magnetic shift data are pointed out and corrected.
Keywords Lanthanum compounds — Nuclear magnetic resonance — Chemical shift — Band structure — Quantum chemistry — High-temperature superconductors
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Structures
Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group Groupe Weber
Citation
(ISO format) 		RENOLD, S. et al. Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4. In: Physical review. B, Condensed matter and materials physics, 2003, vol. 67, n° 2, p. 24501. doi: 10.1103/PhysRevB.67.024501 https://archive-ouverte.unige.ch/unige:3685

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Deposited on : 2009-10-06

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