The program PDFFIT is designed for the full profile structural refinement of the atomic pair distribution function (PDF). In contrast to conventional structure refinement based on Bragg intensities, the PDF probes the local structure of the studied material. The program presented here allows the refinement of atomic positions, anisotropic thermal parameters and site occupancies as well as lattice parameters and experimental factors. By selecting individual atom types one can calculate partial and differential PDFs in addition to the total PDF. Furthermore one can refine multiple data sets and/or multiple structural phases. The program is controlled by a command language which includes a Fortran style interpreter supporting loops and conditional statements. This command language is also used to define the relation between refinement parameters and structural or experimental information, allowing virtually any constraint to be implemented in the model. PDFFIT is written in Fortran‐77, and the source code and documentation are available via the World Wide Web.
High real-space-resolution atomic pair distribution functions of La 1Ϫx Ca x MnO 3 (xϭ0.12, 0.25, and 0.33͒ have been measured using high-energy x-ray powder diffraction to study the size and shape of the MnO 6 octahedron as a function of temperature and doping. In the paramagnetic insulating phase we find evidence for three distinct bond lengths which we ascribe to Mn 4ϩ -O, Mn 3ϩ -O-short, and Mn 3ϩ -O-long bonds, respectively. In the ferromagnetic metallic ͑FM͒ phase, for xϭ0.33 and Tϭ20 K, we find a single Mn-O bond length; however, as the metal-insulator transition is approached either by increasing T or decreasing x, intensity progressively appears around rϭ2.15 and in the region 1.85Ϫ1.9 Å suggesting the appearance of Mn 3ϩ -O-long bonds and short Mn 4ϩ -O bonds. This is strong evidence that charge localized and delocalized phases coexist close to the metal-insulator transition in the FM phase.
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In this paper, we present the successful extraction of chemical short range order parameters from the x-ray PDF of a quenched Cu 3 Au sample.
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