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Article Dans Une Revue Journal of Physics: Conference Series Année : 2009

Many-pole model of inelastic losses applied to calculations of XANES

Résumé

Conventional Kohn-Sham band-structure methods for calculating deep-core x-ray spectra typically neglect photoelectron self-energy effects, which give rise to an energy-dependent shift and broadening of the spectra. Here an a posteriori procedure is introduced to correct for these effects. The method is based on ab initio calculations of the GWself-energy using a many-pole model and a calculation of the dielectric function in the long wavelength limit using either the FEFF8 real-space Green’s function code, or the AI2NBSE interface between the National Institute of Standards and Technology (NIST) Bethe- Salpeter equation solver (NBSE) and the ABINIT pseudopotential code. As an example the method is applied to core level x-ray spectra of LiF and MgAl2O4 calculated using (respectively) OCEAN, an extension of the AI2NBSE code for core level excitations, and the PARATEC pseudopotential code with the core-hole treated using a super-cell. The method satisfactorily explains the discrepancy between experiment and calculations.

Dates et versions

hal-01114439 , version 1 (09-02-2015)

Identifiants

Citer

J J Kas, J Vinson, N Trcera, D Cabaret, E L Shirley, et al.. Many-pole model of inelastic losses applied to calculations of XANES. Journal of Physics: Conference Series, 2009, 190, pp.012009. ⟨10.1088/1742-6596/190/1/012009⟩. ⟨hal-01114439⟩
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