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In material sciences, spectroscopic approaches combining ab initiocalculations with experiments are commonly used to accurately analyze theexperimental spectral data. Most state-of-the-art first-principle calculationsare usually performed assuming an equilibrium static lattice. Yet, nuclearmotion affects spectra even when reduced to the zero-point motion at 0 K. Wepropose a framework based on Density-Functional Theory that includes quantumthermal fluctuations in theoretical X- ray Absorption Near-Edge Structure(XANES) and solid-state Nuclear Magnetic Resonance (NMR) spectroscopies andallows to well describe temperature effects observed experimentally. Within theBorn-Oppenheimer and quasi-harmonic approximations, we incorporate the nuclearmotion by generating several non-equilibrium configurations from the dynamicalmatrix. The averaged calculated XANES and NMR spectral data have been comparedto experiments in MgO, proof-of-principle compound. The good agreement obtainedbetween experiments and calculations validates the developed approach, whichsuggests that calculating the XANES spectra at finite temperature by averagingindividual non-equilibrium configurations is a suitable approximation. Thisstudy high- lights the relevance of phonon renormalization and the relativecontributions of thermal expansion and nuclear dynamics on NMR and XANESspectra on a wide range of temperatures.

Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies