I am a beginner in FullPro, and now facing the problem of multi atom doping, how can I determine the doping position? Our current sample is doped with 3 atoms, and the doped element has 4 lattice sites. Now that 2 elements are doped, how to determine which lattice site the two doped elements enter? I did not find a satisfactory answer in the paper, and I am very distressed. I hope everyone can give me some suggestions.
This could be a very difficult task. The first mandatory condition is that the doping elements and the regular ones have different scattering factors of x-rays so that their determination could be reliable by means of the structural refinement. If different sites are disposable you should try different refinement models and comparing the agreement indices, observing if in some cases lower values are obtained. You can also try complex models with more than one dopant on a single site. In many cases however the Rwp and GoF can vary very little...as well as the graphical comparisons...You can also use information about the coordination of the sites and the preference of the dopant towards a particular coordination...however is very diffucult to reach a convincing model....
Thank you very much for your answer, which is very enlightening to me. This is a challenging task. For me, as a beginner, it is not very friendly to solve these problems.@Marcella Bini
This may be useful:
https://www.researchgate.net/post/How_to_define_occupancy_in_FullProf_when_atoms_are_disordered_to_higher_multiplicity_positions
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