We present a first-principles scheme for calculating a core-hole potential for core electron excitations. The scheme incorporates atomic and solid-state screening in the description of core excitations in several materials.We compare the results calculated using our scheme to experimental x-ray absorption and inelastic scattering spectra.
Citation: Physical Review B (Condensed Matter and Materials Physics)
Issue: No. 16
Pub Type: Journals
absorption, atomic screening, core hole, first-principles, scattering, screening, solid-state screening, x-ray