Abstract
The 63Cu and 139La NMR spectra of the low-(δ = 0.25) and high-temperature (δ = 0) phases of lanthanum cuprate LACu0.81Ni0.19O2.5+δ have been obtained. Quantum chemical calculations of the electronic structure of the high-temperature phase have been performed. It is found that the observed metal-semiconductor phase transition is attended by changes in the degree of atomic ordering and in the character of electronic conductivity over certain types of “copper” centers.
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Original Russian Text Copyright © 2005 by R. N. Pletnev, É. I. Yurieva, S. V. Verkhovskii, and G. V. Bazuev
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 1, pp. 63–69, January–February, 2005.
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Pletnev, R.N., Yurieva, É.I., Verkhovskii, S.V. et al. 63Cu and 139La NMR and chemical bonding in anion-deficient perovskite LACu0.81Ni0.19O2.5+δ . J Struct Chem 46, 59–66 (2005). https://doi.org/10.1007/s10947-006-0009-1
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DOI: https://doi.org/10.1007/s10947-006-0009-1