Reverse Monte Carlo study of apical Cu-O bond distortions in YBa2Cu3O6.93

TL;DR

This study combines neutron scattering and reverse Monte Carlo refinement to reveal bimodal apical Cu-O bond lengths in YBa2Cu3O6.93, indicating local distortions not captured by average structure models.

Contribution

It demonstrates that local Cu-O bond distortions exist despite an average structure that appears uniform, using RMC and G(r) data analysis.

Findings

Existence of two distinct apical Cu-O bond lengths.

Local distortions are independent of data treatment methodology.

Short bonds tend to cluster within the structure.

Abstract

A combination of neutron total scattering measurement 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 EXAFS 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 find evidence also for the clustering of short apical Cu-O bonds within our RMC configurations.