Extended Hückel tight binding (EH-TB) calculations are shown to give a satisfactory description of alkali crystals. It is found that maximization of the valence p orbital overlap is a significant factor in determining the large interatomic separation.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry