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First-principles study of phonon effects in x-ray absorption near-edge structure spectroscopy

Abstract : Usually first-principles x-ray absorption near-edge structure (XANES) calculations are performed in the Born-Oppenheimer approximation assuming a static lattice, whereas the nuclear motion undoubtedly impacts XANES spectra notably at the K pre-edge of light elements in oxides. Here, an efficient method based on density-functional theory to account for quantum thermal fluctuations of nuclei is developed and is successfully applied to the K edge of corundum for temperatures up to 930 K. The zero-point motion influence is estimated. Comparison is made with previous theoretical approaches also developed to account for vibrations in XANES.
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Ruidy Nemausat, Ch Brouder, Christel Gervais, D Cabaret. First-principles study of phonon effects in x-ray absorption near-edge structure spectroscopy. The 16th International Conference on X-ray Absorption Fine Structure (XAFS16), Aug 2015, Karlsruhe, Germany. ⟨10.1088/1742-6596/712/1/012006⟩. ⟨hal-01502193⟩

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