Effect of vibrations on the pre-edge features of x-ray absorption spectra

Details Effect of vibrations on the pre-edge features of x-ray absorption spectra Effect of vibrations on the pre-edge features of x-ray absorption spectra

2009-12-04

arxiv.org/abs/0912.0792v1

Physical Review B 81, 11 (2010) 115125

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1103/PhysRevB.81.115125

The influence of atomic vibrations on x-ray absorption near edge structure (XANES) is calculated by assuming that vibrational energies are small with respect to the instrumental resolution. The resulting expression shows that, at the K-edge, vibrations enable electric dipole transitions to 3s and 3d final states. The theory is applied to the K-edge of Al in Al2O3 corundum and of Ti in TiO2 rutile and compared with experiment. At the Al K-edge, sizeable transitions towards 3s final states are obtained, leading to a clear improvement of the agreement with experimental spectra. At the Ti K-edge, electric dipole transitions towards 3d final states explain the temperature dependence of the pre-edge features.

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