X-ray fluorescence holography: a novel treatment for crystal structure determination

It is shown that it is possible to use a linear regression algorithm direct method to solve crystal structures from X-ray fluorescence holography (XFH) data. It is found that, in contrast to conventional X-ray structure determination methods, which do not always work unambiguously, the sustainable method utilizing the XFH data generally provides the unique phase-retrieval structure solution and is able, in many cases, to replace the above for determining both the absolute values (moduli) and phases of structure factors. The XFH (theta, varphi) scan with a fluorescing Cu atom from a spherical cluster of a Cu(3)Au single crystal, at an energy of 10 keV for the incident unpolarized plane-wave X-radiation, is numerically simulated to test the performance of the method in finding a unique solution for the structure factors involved in the restoration procedure using the linear regression algorithm.