Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness

Ferri, F.; Bossuto, M.C.; Anzini, P.; Cervellino, A.; Guagliardi, A.; Bertolotti, F.; Masciocchi, N.

doi:10.1107/S2053273323008446

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
(a) Comparison between the expected $[\langle{I_k}(Q)\rangle]$ (red symbols) obtained by averaging the intensity profiles of many defective cubic CsPbBr₃ perovskite NCs where the Br atoms were randomly displaced crosswise (see text) and the I(Q) computed via equation (12)

(blue curve). For completeness, the I(Q) relative to an ideal CsPbBr₃ NC (unsplit) is also reported (black curve); in the inset the same (rescaled) data are shown on a (reduced range) linear plot. (b) Relative deviations ɛ between $[\langle{I_k}(Q)\rangle]$ and the two I(Q) curves of panel (a). The factors appearing in the legend indicate the absolute scales of the y-axis values.

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ISSN: 2053-2733

Volume 79| Part 6| November 2023| Pages 587-596

https://doi.org/10.1107/S2053273323008446

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