Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 8, 2017
Previous Article Next Article

Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides

Author affiliations

Abstract

A combined experimental–theoretical study on the temperature dependence of the X-ray absorption near-edge structure (XANES) and nuclear magnetic resonance (NMR) spectra of periclase (MgO), spinel (MgAl2O4), corundum (α-Al2O3), berlinite (α-AlPO4), stishovite and α-quartz (SiO2) is reported. Predictive calculations are presented when experimental data are not available. For these light-element oxides, both experimental techniques detect systematic effects related to quantum thermal vibrations which are well reproduced by density-functional theory simulations. In calculations, thermal fluctuations of the nuclei are included by considering nonequilibrium configurations according to finite-temperature quantum statistics at the quasiharmonic level. The influence of nuclear quantum fluctuations on XANES and NMR spectroscopies is particularly sensitive to the coordination number of the probed cation. Furthermore, the relative importance of nuclear dynamics and thermal expansion is quantified over a large range of temperatures.

Graphical abstract: Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides

Back to tab navigation

Supplementary files

Article information


Submitted
08 Dec 2016
Accepted
28 Jan 2017
First published
30 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 6246-6256
Article type
Paper

Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides

R. Nemausat, C. Gervais, C. Brouder, N. Trcera, A. Bordage, C. Coelho-Diogo, P. Florian, A. Rakhmatullin, I. Errea, L. Paulatto, M. Lazzeri and D. Cabaret, Phys. Chem. Chem. Phys., 2017, 19, 6246
DOI: 10.1039/C6CP08393E

Social activity

Search articles by author

Spotlight

Advertisements