High-resolution studies of cubic perovskites by elastic neutron diffraction. II. SrTiO3, KMnF3, RbCaF3and CsPbCl3

Hutton, J. Thomas; Nelmes, R. J.

doi:10.1088/0022-3719/14/12/006

Cited by 78 publications

(35 citation statements)

References 28 publications

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“…The high-resolution studies by Hutton et al (1979) and Hutton & Nelmes (1981) ruled out completely the occurrence of a multimodal p.d.f. These authors refined an anharmonic model using a Fourier-invariant expansion; compared to a split model it gave a significantly better fit to the data.…”

Section: (A) Cspbc13mentioning

confidence: 93%

“…superpositions. As pointed out by Hutton & Nelmes (1981), a direct interpretation of these split models in terms of conventional disorder is misleading in some cases. Moreover, the parameter set itself is usually strongly affected by high interatomie correlations (sometimes preventing convergence in the least-squares refinement) in contrast to the multimodal description, which still remains a one-particle model.…”

Section: Refinement Strategymentioning

confidence: 99%

“…The antiferroelectric perovskite CsPbCI a in its cubic high-temperature phase is one of the best investigated compounds with respect to disorder and anharmonic thermal motions (M~ller, 1959;Harada, sakata, Hoshino & Hirotsu, 1976;Hutton, Nelmes, Meyer & Eriksson, 197-9;-Sakata, Harada, Cooper & Rouse, 1980;Ahtee, Kurki-Suonio, Vahvaselk/i, Hewat, Harada & Hirotsu, 1980;Hutton & Nelmes, 1981). The data set used in our calculations was collected by Hutton et al (1979) on the D9 four-circle diffractometer at the ILL at a temperature of 325 K, i.e.…”

Section: (A) Cspbc13mentioning

confidence: 99%

“…5 K above the phase transition. The data were corrected for TDS (Nelmes, 1981) and for extinction using the model of Becker & Coppens (1974a,b). Our refinements * In some cases it may be necessary to start the refinement from plausible non-zero anharmonic parameters.…”

Section: (A) Cspbc13mentioning

confidence: 99%

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Statistical description of multimodal atomic probability densities

Kuhs¹

1983

Acta Cryst Sect A

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A general method for describing multimodal atomic densities is presented. It is based on series expansions of a harmonic Gaussian probability density function. The most suitable expansion is of the Gram-Charlier type; its Fourier transform can be easily inserted in a structure factor equation. This statistical method yields a satisfactory fit to the data and allows for a better interpretation of the fit parameters than sophisticated split-atom models. The method is especially useful for weakly resolved modes and allows a better distinction between disorder and anharmonic motion than in conventional Fourier syntheses. Calculations on CsPbC13, ice Ih and RbAg4I 5 are presented to show the strengths and the limitations of this method.

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Section: (A) Cspbc13mentioning

confidence: 93%

Section: Refinement Strategymentioning

confidence: 99%

Section: (A) Cspbc13mentioning

confidence: 99%

Section: (A) Cspbc13mentioning

confidence: 99%

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Statistical description of multimodal atomic probability densities

Kuhs¹

1983

Acta Cryst Sect A

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“…Nowadays the accuracy and precision of diffraction data are in general no longer an obstacle to a meaningful refinement of such high-order thermal parameters in a least-squares procedure, e.g. CsPbCI3 (Hutton & Nelmes, 1981), Li3N , Ag3SI (Perenthaler & Schulz, 1981), PbF2 (Schulz, Perenthaler & Zucker, 1982), RbAg415 (Kuhs, 1983). Crystallographic program systems like PROMETHEUS (Zucker, Perenthaler, Kuhs, Bachmann & Schulz, 1983) allow for the routine insertion and refinement of parameters up to sixth order.…”

Section: Introductionmentioning

confidence: 99%