Diffuse scattering in metallic tin polymorphs

The lattice dynamics of the metallic tin and γ polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the -tin structure results in unusual asymmetry of thermal diffuse scattering. S...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-03, Vol.26 (11), p.115401-115401
Main Authors: Wehinger, Björn, Bosak, Alexeï, Piccolboni, Giuseppe, Refson, Keith, Chernyshov, Dmitry, Ivanov, Alexandre, Rumiantsev, Alexander, Krisch, Michael
Format: Article
Language:English
Subjects:
calculation
Condensed matter
Density
diffuse x-ray scattering
Diffusion
Dynamics
Electrons
Inelastic scattering
inelastic x-ray scattering
lattice dynamics
Lattices
Models, Molecular
Molecular Dynamics Simulation
Perturbation theory
Phonons
Scattering
tin
Tin - chemistry
X-Ray Diffraction
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Summary:The lattice dynamics of the metallic tin and γ polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the -tin structure results in unusual asymmetry of thermal diffuse scattering. Strong resemblance of the diffuse scattering intensity distribution in and γ-tin were observed, reflecting the structural relationship between the two phases and revealing the qualitative similarity of the underlying electronic potential. The strong influence of the electron subsystem on inter-ionic interactions creates anomalies in the phonon dispersion relations. All observed features are described in great detail by the density functional perturbation theory for both - and γ-tin at arbitrary momentum transfers. The combined approach delivers thus a complete picture of the lattice dynamics in harmonic description.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/26/11/115401