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Many-Pole Model of Inelastic Losses Applied to Calculations of XANES



Eric L. Shirley, Joshua J. Kas, J. T. Vinson, N. Trcera, D. Cabaret, John J. Rehr


Conventional Kohn-Sham band-structure methods for calculating deep-core x-ray spectra typically neglect photo-electron 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 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.
Journal of Physics: Conference Series


Many-Pole Model, Self-Energy, X-ray


Shirley, E. , Kas, J. , Vinson, J. , , N. , Cabaret, D. and Rehr, J. (2009), Many-Pole Model of Inelastic Losses Applied to Calculations of XANES, Journal of Physics: Conference Series, [online], (Accessed June 21, 2024)


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Created December 16, 2009, Updated June 2, 2021