Electronic Properties
Electronic Properties
As well as computing band-structures and densities of states CASTEP has several tools for analysis of the electronic structure including:
- Mulliken population analysis
- Hirshfeld population analysis
- Electron Localisation Functions (ELF)
Screened exchange bandstructures of zinc-blend semiconductors
Key References
- Population analysis of plane-wave electronic structure calculations of bulk materials M.D. Segall, R. Shah, C.J. Pickard, M.C. Payne. Phys. Rev. B, 1996, 54, 23, p. 1631
- Bonded-atom fragments for describing molecular charge densities. F. L. Hirshfeld Theor. Chim. Acta (1977) 44 129
- A simple measure of electron localization in atomic and molecular systems AD Becke and KE Edgecombe J. Chem. Phys. (1990) 92, 5397