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A computer‐simulation study of the `white‐line effect' in diffraction patterns of mixed charge‐transfer salts
Author(s) -
Welberry T. R.,
Fox N. J.
Publication year - 1995
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889895004110
Subject(s) - diffraction , charge (physics) , line (geometry) , transfer (computing) , condensed matter physics , physics , materials science , optics , chemistry , molecular physics , quantum mechanics , geometry , mathematics , computer science , parallel computing
Computer simulations have been carried out to test the theory of the origin of the `white‐line effect' in diffraction patterns of some mixed charge‐transfer salts put forward by Ravy, Pouget & Comés (1992) [ J. Phys. I France , 2 , 1173–1190]. The diffraction patterns shown confirm that the pinning of charge‐density waves to defects is responsible for the effect. The magnitudes of the atomic displacements, which were assumed to be small in development of the theory, are shown to be crucial for the effect to be observed. For displacements of ~0.008 Å, the phenomena are clearly visible, but for magnitudes of only ~0.08 Å they become masked by higher‐order diffraction effects.