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Diffuse scattering in metallic tin polymorphs

Bosak, Alexeï
Piccolboni, Giuseppe
Refson, Keith
Chernyshov, Dmitry
Ivanov, Alexandre
Rumiantsev, Alexander
Krisch, Michael
Published in Journal of Physics. Condensed Matter. 2014, vol. 26, no. 11, p. 115401
Abstract The lattice dynamics of the metallic tin $\beta $ 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 $\beta $ -tin structure results in unusual asymmetry of thermal diffuse scattering. Strong resemblance of the diffuse scattering intensity distribution in $\beta $ 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 $\beta $ - and γ-tin at arbitrary momentum transfers. The combined approach delivers thus a complete picture of the lattice dynamics in harmonic description.
Keywords Lattice dynamicsTinInelastic x-ray scatteringThermal diffuse scatteringAb initio lattice dynamics calculation
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WEHINGER, Björn et al. Diffuse scattering in metallic tin polymorphs. In: Journal of Physics. Condensed Matter, 2014, vol. 26, n° 11, p. 115401.

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Deposited on : 2015-03-18

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