J J Kas et al 2009 J. Phys.: Conf. Ser. 190 012009 doi:10.1088/1742-6596/190/1/012009
J J Kas1, J Vinson1, N Trcera2, D Cabaret3, E L Shirley4 and J J Rehr1
Show affiliationsConventional 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 GW self-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.
78.70.Dm X-ray absorption spectra
77.22.Ch Permittivity (dielectric function)
71.20.Ps Other inorganic compounds
Issue 1 (2009)
J J Kas et al 2009 J. Phys.: Conf. Ser. 190 012009
A Petrignani et al 2009 J. Phys.: Conf. Ser. 192 012022
C S Carvalho 2009 J. Phys.: Conf. Ser. 189 012006
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