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    First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7

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    The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and oxygen sites are determined and compared to previous theoretical calculations and experiments. Spin polarized calculations with different spin multiplicities have enabled a detailed study of the spin density distribution to be made and a simultaneous determination of magnetic hyperfine coupling parameters. The contributions from on-site and transferred hyperfine fields have been disentangled with the conclusion that the transferred spin densities essentially are due to nearest neighbour copper ions only with marginal influence of ions further away. This implies that the variant temperature dependencies of the planar copper and oxygen NMR spin-lattice relaxation rates are only compatible with commensurate antiferromagnetic correlations. The theoretical hyperfine parameters are compared with those derived from experimental data.Comment: 14 pages, 12 figures, accepted to appear in EPJ

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    The purpose of this article is to draw attention to current transgressions in scientific writing and to promote commitment to ethical standards and good science. All participants of any research project, particularly under interdiciplinary team approach, should not only play an active role on the management and carrying out of their study but also ensure that their study is not fraudulent. Manuscript fabrication, data and/or figure manupilation, piracy (plagiarism), sloppy research, and transgressions in authorship are reasons for loss of scientific value and records, retraction of articles, and application of a variety of sanctions
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