TY - JOUR
T1 - Lattice dynamics and Debye-Waller factors of some compounds with the sodium chloride structure
AU - Gao, H. X.
AU - Peng, L. M.
AU - Zuo, J. M.
PY - 1999
Y1 - 1999
N2 - The lattice dynamics of 19 compounds with the sodium chloride structure have been investigated using shell models. The models are compared with existing experimentally measured phonon-dispersion curves and refined using a multidimensional downhill simplex method. Debye-Waller factors for these compounds are calculated over the temperature range from 1 to 1000 K where appropriate and the results are fitted analytically using polynomial regression. The results are compared with experimentally measured room-temperature Debye-Waller factors and for most of the compounds the agreement is found to be better than 10%. At lower temperatures, it is expected that these results would be more accurate, since the harmonic approximation, which is crucial to the calculation of the Debye-Waller factors, works better. In choosing the models for particular applications, it is recommended that the model with the smallest standard error σ is used for fitting the experimentally measured phonon-dispersion curves, or the model that shows best agreement with reliable experimental measurements of more relevant physical quantities, such as Debye-Waller factors in crystallography.
AB - The lattice dynamics of 19 compounds with the sodium chloride structure have been investigated using shell models. The models are compared with existing experimentally measured phonon-dispersion curves and refined using a multidimensional downhill simplex method. Debye-Waller factors for these compounds are calculated over the temperature range from 1 to 1000 K where appropriate and the results are fitted analytically using polynomial regression. The results are compared with experimentally measured room-temperature Debye-Waller factors and for most of the compounds the agreement is found to be better than 10%. At lower temperatures, it is expected that these results would be more accurate, since the harmonic approximation, which is crucial to the calculation of the Debye-Waller factors, works better. In choosing the models for particular applications, it is recommended that the model with the smallest standard error σ is used for fitting the experimentally measured phonon-dispersion curves, or the model that shows best agreement with reliable experimental measurements of more relevant physical quantities, such as Debye-Waller factors in crystallography.
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U2 - 10.1107/S0108767399007114
DO - 10.1107/S0108767399007114
M3 - Article
AN - SCOPUS:0000553959
SN - 0108-7673
VL - 55
SP - 1014
EP - 1025
JO - Acta Crystallographica Section A: Foundations of Crystallography
JF - Acta Crystallographica Section A: Foundations of Crystallography
IS - 6
ER -