Origin of modulated structures in YBa2Cu3O6.63: A first-principles approach

D. de Fontaine, V. Ozolins, Z. Islam, and S. C. Moss
Phys. Rev. B 71, 212504 – Published 22 June 2005

Abstract

Recent diffraction studies have shown the existence of lattice modulations in yttrium barium cuprates (YBCO). We show that these modulations are caused by the ordering of OCuO chains in the CuO planes according to a scheme of quasi-one-dimensional ordering developed previously. Remarkable agreement is illustrated in the case of underdoped YBCO between experimental diffraction patterns of diffuse intensity and calculated satellite intensity obtained from ab initio electronic structure calculations of atomic displacements in unit cells containing missing oxygen chains.

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  • Received 30 March 2004

DOI:https://doi.org/10.1103/PhysRevB.71.212504

©2005 American Physical Society

Authors & Affiliations

D. de Fontaine1, V. Ozolins2, Z. Islam3, and S. C. Moss4

  • 1Department of Materials Science, 210 Hearst Mining Building, University of California, Berkeley, California 94720-1760, USA
  • 2Department of Materials Science and Engineering, University of California, Los Angeles, California 90095-1595, USA
  • 3Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA
  • 4Department of Physics and Texas Center for Superconductivity and Advanced Materials, University of Houston, Texas 77204, USA

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Issue

Vol. 71, Iss. 21 — 1 June 2005

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