Numerical simulation of the forbidden Bragg reflection spectra observed in ZnO

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...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2010-09, Vol.22 (35), p.355404-355404
Main Authors: Ovchinnikova, E N, Dmitrienko, V E, Oreshko, A P, Beutier, G, Collins, S P
Format: Article
Language:English
Subjects:
Condensed Matter
Physics
Strongly Correlated Electrons
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Summary: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 and correlation functions.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/22/35/355404