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Modulated Atomic Displacement Description and Easy Structural Factor Computing

Published online by Cambridge University Press:  21 February 2011

P. Wolfers*
Affiliation:
Laboratoire de Cristallographie, associé â l'U.S.M.G., C.N.R.S., 166 X, 38042 Grenoble Cédex, France
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Abstract

The displacement of a particular atom in a modulated crystallographic structure can be described in terms of a Fourier Series. In the harmonic single wave vector approximation, the structure factor can be written as a function of the atomic displacement vectors. Such expressions are however not valid in the multi-wave-vector case. We propose a general description for the modulation of displacement where each scattering center (atom) is distributed on several sites whose population is modulated. In the paper, we will show that approach is well suited for computing. We have developed a general least squares program which has been applied to the modulated phase of αU(T < 43 K) [2].

Type
Research Article
Copyright
Copyright © Materials Research Society 1984

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References

REFERENCES

[1] De Wolf, P.M. Acta Cryst. (1974), A30, 777 Google Scholar
[2] Marmeggi, J.C., Roudaut, E., Fruchart, D., Wolfers, P. Solid State Comm. (1983), 46, 4, 277 Google Scholar
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[6] Wolfers, P., Bacmann, M., Bertaut, E.F. J. De Physique (1971), 32, L1–859860 Google Scholar
[7] Marmeggi, J.C., Delapalme, A., Lander, G.H., Vettier, C., Lehner, N. Solid State Comm. (1982) 43, 577 Google Scholar
[8] Wolfers, P. to be publishedGoogle Scholar