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Pseudo-atomic-orbital band theory applied to electron-energy-loss near-edge structures

1989; American Physical Society; Volume: 40; Issue: 8 Linguagem: Inglês

10.1103/physrevb.40.5694

1095-3795

Xudong Weng, Peter Rez, Otto F. Sankey,

Electronic and Structural Properties of Oxides

The near-edge structure in inner-shell spectroscopy is a product of the slowly varying matrix element and the appropriate projected density of states. We have made use of the self-consistent pseudo-atomic-orbital band-structure--calculation method to produce accurate projected density of states. Our calculation is in good agreement with the K near-edge structure of diamond, silicon, cubic SiC, and ${\mathrm{Be}}_{2}$C, and the L near-edge structure of Si and SiC. We found for the diamond K near-edge structure that the reported core exciton does not affect the near-edge structure at an energy resolution of about 1 eV. We also show, for the first time, that Si ${L}_{2}$,3 near-edge structure can be interpreted using a ground-state model and that the s-projected density of states is significant near threshold.