Reverse Monte Carlo study of Cu—O bond distortions in YBa2Cu3O6.9
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Callum A. Young
Abstract
A combination of neutron total scattering measäurement and reverse Monte Carlo (RMC) refinement is applied to the study of apical Cu—O bond distortions in the high-Tc superconductor YBa2Cu3O6.93. We show that the average structure is not consistent with a split-site model for the corresponding Cu and O positions, but that the local structure nevertheless reveals the existence of two separate apical Cu—O bond lengths. Using G(r) data obtained from a variety of Qmax values we show that this result is independent of the data treatment methodology. We also find that the resulting ‘short’ and ‘long’ Cu—O bond lengths agree well with the results of previous äEXAFS studies. The existence of bimodal apical Cu—O bond distributions in the context of a single-site average structure model is interpreted in terms of correlated displacements of the Cu and O atoms. We investigate the possibility of clustering of short apical Cu—O bonds within our RMC configurations.
© by Oldenbourg Wissenschaftsverlag, OX1 3QR Oxford, Germany
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Articles in the same Issue
- Preface
- Dynamic pair-density function method for neutron and X-ray inelastic scattering
- The three-dimensional pair distribution function analysis of disordered single crystals: basic concepts
- Quantitative nanostructure characterization using atomic pair distribution functions obtained from laboratory electron microscopes
- On the use of laboratory X-ray diffraction equipment for Pair Distribution Function (PDF) studies
- Atomic ordering in nanosized PtxAu1–x (x = 0, 0.51, 1) by resonant X-ray diffraction and differential atomic pair distribution functions
- Fast time-resolved pair distribution function studies of supported gold nanoparticle formation
- Rare Earth doped ceria: a combined X-ray and neutron pair distribution function study
- Reverse Monte Carlo study of Cu—O bond distortions in YBa2Cu3O6.9
- Development of the local and average structure of a V–Mo–Nb oxide catalyst with Mo5O14-like structure during synthesis from nanostructured precursors
- Variation in the ratio of Mg2Co and MgCo2 in amorphous-like mechanically alloyed MgxCo100–x using atomic pair distribution function analysis
- Pair distribution function analysis of amorphous geopolymer precursors and binders: the importance of complementary molecular simulations
- Static disorder and local structure in zinc(II) isonicotinate, a quartzlike metal–organic framework
