Temperature-dependent second shell interference in the first shell analysis of crystalline InP X-ray absorption spectroscopy data

Analysing only the first nearest neighbour (NN) scattering signal is a commonly used and often successful way to treat extended X-ray absorption fine structure data. However, using temperature-dependent measurements of InP as an example, we demonstrate how this approach can lead to erroneous first NN structural parameters in systems with a weak first but strong second NN scatterer. In such cases, particularly low temperature data may suffer from an overlap of first and second NN scattering signals caused by the Fourier transformation (FT) even if the dominant peaks appear to be well separated. The first NN structural parameters then vary as a function of the FT settings if only the first NN scattering contribution is considered in the analysis. Although this variation is small, it can also lead to significant differences in other calculated properties such as the Einstein temperature. We demonstrate that these variations can be avoided either by choosing an appropriate FT window or by including the scattering contributions of higher shells in the analysis. The latter is achieved by a path fitting approach and yields structural parameters independent of the FT settings used.