Assessing local structure in PbZn 1/3 Nb 2/3 O 3 using diffuse scattering and reverse Monte Carlo refinement

Abstract

We use an extensive X-ray diffuse scattering dataset collected from the relaxor ferroelectric PbZn1/3Nb2/3O3 to study the feasibility of refining a nanoscale structure with the reverse Monte Carlo method. Six integer and non-integer reciprocal sections are used with a total number of nearly 105 symmetry-independent data points. Very good agreement between observed and calculated diffuse scattering patterns is achieved with rather subtle diffuse intensity modulations being satisfactorily reproduced. The correlations within the refined local structure are related to the possible physical mechanisms behind them. We discuss the ambiguity of the obtained results and feasible constraining schemes.