| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561362 | Computational Materials Science | 2013 | 7 Pages |
Electron energy-loss near-edge fine structures are calculated for sp3-bonded BC2N polytypes to provide theoretical fingerprints for characterization. The calculation is based on an ab initio plane wave pseudopotential method from density functional theory. The core–hole effect is included, and the transition matrix element is explicitly evaluated. Spectral features that can be used to distinguish the different structures are identified and discussed.
► Theoretical ELNES data of four sp3-bonded BC2N polytypes are calculated. ► Connection between the crystal structures and the spectra features are examined. ► ELNES fingerprints of B and N K-edges can be used to identify the different polytypes. ► Carbon K-edges arising from different chemical environments give rich fine structures. ► Details are averaged out when spectra from non-equivalent C atoms in each polytype are combined.
