Interpretation of diffuse scattering using superspace crystallography

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Details zur Publikation

Autorinnen und Autoren: Schmidt E, Neder R
Zeitschrift: Physical Review B
Jahr der Veröffentlichung: 2019
Band: 100
Heftnummer: 5
ISSN: 2469-9950


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.

FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Neder, Reinhard Prof. Dr.
Professur für Allgemeine Mineralogie/Kristallographie
Schmidt, Ella
Lehrstuhl für Kristallographie und Strukturphysik


Schmidt, E., & Neder, R. (2019). Interpretation of diffuse scattering using superspace crystallography. Physical Review B, 100(5).

Schmidt, Ella, and Reinhard Neder. "Interpretation of diffuse scattering using superspace crystallography." Physical Review B 100.5 (2019).


Zuletzt aktualisiert 2019-16-08 um 14:08