Jump to main content
Jump to site search

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

Publication details

The article was received on 08 Dec 2016, accepted on 28 Jan 2017 and first published on 30 Jan 2017


Article type: Paper
DOI: 10.1039/C6CP08393E
Citation: Phys. Chem. Chem. Phys., 2017,19, 6246-6256
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements