Abstract
The core-level excited spectra in LiF, BeO, cubic BN, , , SiC, diamond, and were calculated using an ab initio pseudopotential plane wave method and a projector augmented wave reconstruction. Core-hole effects were investigated through a detailed examination of spectral differences between theoretical results from standard ground state calculations and from supercell calculations that included the core hole. A quantitative analysis reveals a relationship between core-hole strength and the valence charge population.
- Received 30 May 2007
DOI:https://doi.org/10.1103/PhysRevB.77.115122
©2008 American Physical Society