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Atomic ordering in CuGeO3 during the spin-Peierls transition: Calculation of63Cu NQR frequencies

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Abstract

The Xα discrete variation (Xα-DV) method is used to calculate the electronic structures of the clusters modeling the spin-Peierls transition in CuGeO3. The63Cu NQR frequencies of two centers that fall within the simulated supercell are calculated. It is shown that the nature of the forbidden gap and the63Cu NQR spectral parameters depend on the motion of copper atoms in the chains. Some assumptions are made to explain the fact that dimerization in chains of Cu atoms is experimentally unobservable.

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Authors and Affiliations

  1. Institute of Chemistry of Solids, Ural Branch, Russian Academy of Sciences, Russia

    é. I. Yurieva & V. A. Gubanov

Authors
  1. é. I. Yurieva
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  2. V. A. Gubanov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 38, No. 1, pp. 43–50, January–February, 1997.

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Yurieva, é.I., Gubanov, V.A. Atomic ordering in CuGeO3 during the spin-Peierls transition: Calculation of63Cu NQR frequencies. J Struct Chem 38, 34–40 (1997). https://doi.org/10.1007/BF02768804

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  • DOI: https://doi.org/10.1007/BF02768804

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