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Theory and computer simulation of diffuse scattering from lattice-gas models: Structure-factor calculations for the high-temperature superconductor YBa2Cu3O6+x

T. Fiig, N. H. Andersen, J. Berlin, P. A. Lindgård

DOI 10.1103/PhysRevB.51.12246 · Physical Review B

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Abstract

For one-dimensional ordered structures the relation between the structure factor S(q) and the cluster-size distribution scrD(n) is discussed. For a number of one-dimensional models the problem of excluded volume related to densely packed order structures is treated exactly and the corresponding line shapes are found. The possibilities for having line shapes of Lorentzian, Lorentzian-square, and multipeaked form for the diffuse scattering are discussed. We also discuss the possible decomposition of S(q) into contributions from domains of differently ordered structures. The oxygen order in YBa2Cu3O6+x has been investigated by Monte Carlo simulation using the two-dimensional anisotropic next-nearest-neighbor lattice-gas model (the ASYNNNI model). The calculation of the structure factor in two spatial dimensions has been implemented on a massively parallel computer. Our numerical results for the line shapes of the profile of the structure factor at the (1/2,0,0) superstructure reflection are compared with those obtained from analytical calculations of our one-dimensional model systems, the two-dimensional Ising model, as well as with recent neutron and synchrotron x-ray-diffraction measurements.

Source-reported materials — not catalogue approval

FormulaReported Tc (K)Pressure (GPa)Type
YBa2Cu3O6+x

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—Pressure not reportedunknown

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