FitIt: New software to extract structural information on the basis of XANES fitting

A novel approach, which allows a refinement of 3D local structure of materials without long-range order, is described. The method is based on the quantitative analysis of X-ray absorption near edge structure (XANES) using multi-dimensional interpolation of spectra as a function of structural parameters. Software having user-friendly visual interface is compatible with several extensively used codes for XANES calculations: both multiple scattering muffin-tin algorithms as well as with non-muffin-tin schemes. Small number of required calculations of the spectra is the main advantage of the method, which allows to use it in combination with advanced time-expensive algorithms like full-potential schemes. Applications of the method in the fields of metalloorganic chemistry and condensed matter physics are demonstrated. (C) 2006 Elsevier B.V. All rights reserved.