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Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals

 

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Opened Access Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals
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Author: Criado Vega, Alberto
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Department: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Date: 1985
Published in: Acta crystallographica. Section A, 41 (JUL), 316-320.
Document type: Article
Abstract: A computer procedure has been developed to calculate second-order thermal diffuse scattering (TDS) intensity for molecular crystals from latticedynamical calculations with an atom-atom potential in the Born-von K~irmfin formalism. It is applied to monoclinic phenothiazine and different contributions to second-order TDS intensity, acoustic-acoustic, acoustic-optic and optic-optic, are compared. Calculations are also performed in the long-wave approximation allowing for dispersion (LWD) and correction factors of Bragg intensities due to TDS contribution in the LWD approximation are, generally but not always, lower than lattice-dynamical ones; the ratio between LWD and 'exact' factors ranges from 0.4 to 1.4 for reflections considered.
Cite: Criado Vega, A., Conde Amiano, A. y Márquez, R. (1985). Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals. Acta crystallographica. Section A, 41 (JUL), 316-320.
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URI: http://hdl.handle.net/11441/67611

DOI: 10.1107/S0108767385000691

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