Correlations in the vibrations of atoms in complex unit cells

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Published under licence by IOP Publishing Ltd
, , Citation Frank Bridges and D Cao 2005 Phys. Scr. 2005 264 DOI 10.1238/Physica.Topical.115a00264

1402-4896/2005/T115/264

Abstract

Correlations in the atomic motions can significantly change the interpretation of thermal effects in structural data. Including correlations of the stretching of the Zr-O bond with transverse O vibrations in the W-O-Zr linkage, in ZrW2O8, can explain the apparent discrepancy between a small σW–Zr2 in EXAFS data and a large O thermal parameter U2. This work also shows that in some cases a small value of σ2 does not always mean that the vibration frequency is high.

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10.1238/Physica.Topical.115a00264