Schmidt E, Neder R (2019)
Publication Type: Journal article
Publication year: 2019
Book Volume: 100
Journal Issue: 5
DOI: 10.1103/PhysRevB.100.054201
Single-crystal diffuse scattering is generally interpreted using correlation parameters that describe probabilities for certain configurations on a local scale. In this paper we present an interpretation of diffuse maxima using a disordered superspace approach. In (D + d)-dimensional superspace two modulation functions are disordered along the superspace axis a(s,i) for i = 1, . . . , D, while the periodicity along the internal dimensions is maintained. This simple approach allows the generation of substitutionally disordered model structures that show diffuse maxima of any width at any position in reciprocal space. The extinction rules that are introduced by superspace symmetry are also fulfilled by the diffuse maxima from structures generated using the disordered superspace approach. In this paper we demonstrate the disordered superspace approach using a simple two-dimensional binary substitutionally disordered system. The extension of the approach to (3 + d)-dimensional superspace is trivial. The treatment of displacement and magnetic disorder as well as size-effect-like distortions in a similar manner is possible.
APA:
Schmidt, E., & Neder, R. (2019). Interpretation of diffuse scattering using superspace crystallography. Physical Review B, 100(5). https://dx.doi.org/10.1103/PhysRevB.100.054201
MLA:
Schmidt, Ella, and Reinhard Neder. "Interpretation of diffuse scattering using superspace crystallography." Physical Review B 100.5 (2019).
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