title: Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides.
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.
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPMC, UMR CNRS 7590, 4 place Jussieu, F-75005 Paris, France. ruidy.nemausat@impmc.upmc.fr and Sorbonne Universités, UPMC Univ Paris 06, LCMCP, Collège de France, UMR CNRS 7574, 11 place Berthelot, F-75005 Paris, France.
authors.forename: Ruidy
authors.identifier: http://orcid.org/0000-0002-5881-6411
authors.initials: R
authors.lastname: Nemausat
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, LCMCP, Collège de France, UMR CNRS 7574, 11 place Berthelot, F-75005 Paris, France.
authors.forename: Christel
authors.initials: C
authors.lastname: Gervais
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPMC, UMR CNRS 7590, 4 place Jussieu, F-75005 Paris, France. ruidy.nemausat@impmc.upmc.fr.
authors.forename: Christian
authors.initials: C
authors.lastname: Brouder
authors.affiliation: Synchrotron SOLEIL, L'Orme des Merisiers, St Aubin, BP 48, F-91192 Gif sur Yvette, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Trcera
authors.affiliation: ICMMO, Univ Paris Sud, Univ Paris-Saclay, UMR CNRS 8182, 15 rue du doyen Georges Poitou, F-91405 Orsay, France.
authors.forename: Amélie
authors.initials: A
authors.lastname: Bordage
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPC, FR 2482, 4 place Jussieu, F-75005 Paris, France.
authors.forename: Cristina
authors.initials: C
authors.lastname: Coelho-Diogo
authors.affiliation: CEMHTI, UPR CNRS 3079, Univ Orléans, 1 Avenue de la Recherche Scientifique, F-45071 Orléans, France.
authors.forename: Pierre
authors.initials: P
authors.lastname: Florian
authors.affiliation: CEMHTI, UPR CNRS 3079, Univ Orléans, 1 Avenue de la Recherche Scientifique, F-45071 Orléans, France.
authors.forename: Aydar
authors.initials: A
authors.lastname: Rakhmatullin
authors.affiliation: Fisika Aplikatua 1 Saila, Bilboko Ingeniaritza Eskola, University of the Basque Country (UPV/EHU), Rafael Moreno "Pitxitxi" Pasealekua 3, 48013 Bilbao, Basque Country, Spain and Donostia International Physics Center (DIPC), Manuel Lardizabal Pasealekua 4, 20018 Donostia/San Sebastián, Basque Country, Spain.
authors.forename: Ion
authors.initials: I
authors.lastname: Errea
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPMC, UMR CNRS 7590, 4 place Jussieu, F-75005 Paris, France. ruidy.nemausat@impmc.upmc.fr.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Paulatto
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPMC, UMR CNRS 7590, 4 place Jussieu, F-75005 Paris, France. ruidy.nemausat@impmc.upmc.fr.
authors.forename: Michele
authors.initials: M
authors.lastname: Lazzeri
authors.affiliation: Sorbonne Universités, UPMC Univ Paris 06, IMPMC, UMR CNRS 7590, 4 place Jussieu, F-75005 Paris, France. ruidy.nemausat@impmc.upmc.fr.
authors.forename: Delphine
authors.initials: D
authors.lastname: Cabaret