Abstract
The 1s core-level excited spectra in LiF, BeO, cubic BN, CaB6, MgB2, SiC, diamond, and C3N4 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.
| Original language | English |
|---|---|
| Number of pages | 7 |
| Journal | Physical Review. B, Condensed matter and materials physics |
| Volume | 77 |
| DOIs | |
| Publication status | Published - Mar 2008 |
Keywords
- ENERGY-LOSS SPECTROSCOPY
- X-RAY-ABSORPTION
- NEAR-EDGE STRUCTURE
- AB-INITIO CALCULATION
- ELECTRONIC-STRUCTURE
- LITHIUM HALIDES
- ALKALI-HALIDES
- K-EDGE
- SPECTRA
- CARBON
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