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Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2010

Numerical simulation of the forbidden Bragg reflection spectra observed in ZnO

Résumé

Thermal motion induced (TMI) scattering is a unique probe of changes in electronic states with atomic displacements in crystals. We show that it provides a novel approach to extract atomic correlation functions. Using numerical calculations, we are able to reproduce the temperature-dependent energy spectrum of the 115 'forbidden' Bragg reflection in ZnO. Our previous experimental studies showed that the intensity growth of such reflections over a wide range of temperatures is accompanied by a dramatic change in the resonant spectral lineshape. This is the result of the interplay between the temperature-independent (TI) and temperature-dependent TMI contributions. Here, we confirm that the TI part of the resonant structure factor can be associated with the dipole-quadrupole contribution to the structure factor and show that the temperature-dependent part arises from the zinc and oxygen vibrations, which provide additional temperature-dependent dipole-dipole tensor components to the structure factor. By fitting the experimental data at various temperatures we have determined the temperature dependences of autocorrelation langux2(Zn)rang and correlation langux(O)ux(Zn)rang functions.
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Dates et versions

hal-00752460 , version 1 (15-11-2012)

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Citer

E. N. Ovchinnikova, V. E. Dmitrienko, A. P. Oreshko, G. Beutier, S. P. Collins. Numerical simulation of the forbidden Bragg reflection spectra observed in ZnO. Journal of Physics: Condensed Matter, 2010, 22, pp.5404. ⟨10.1088/0953-8984/22/35/355404⟩. ⟨hal-00752460⟩
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