Determination of B-cation chemical short-range order in perovskites from the total pair-distribution function

Two distinct methods are compared for the determination of the B-cation chemical short-range order (SRO) parameters from the total scattering pair-distribution function. One of the approaches, which proved to yield the most accurate results, was used to analyze the SRO of Ti and Zr in powder samples of Ca(Zr,Ti)O₃.

Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair-distribution function

Reverse Monte Carlo refinements using a combined real-space fit of the neutron/X-ray total scattering pair-distribution function and the extended X-ray absorption fine structure were developed and implemented as an extension to the public domain computer software RMCProfile. The effectiveness of the method was tested using perovskite Ca(Zr,Ti)O₃ solid solutions.