Abstract
The effects of doping Si clathrate structures with alkali metals have been investigated theoretically. We discuss (a) the electronic structure of Na and other alkali-metal-doped Si clathrates, and (b) the possibility of a Jahn-Teller effect. We also discuss band-gap engineering for Si materials, as well as Mott's conjecture for the electrical and magnetic properties of NaxSi136 clathrate compounds. We use the self-consistent plane-wave technique to study the electronic structure, and an ab initio tight-binding-like molecular dynamics is performed to determine geometries, energetics, and Jahn-Teller effects.
Original language | English (US) |
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Pages (from-to) | 17001-17008 |
Number of pages | 8 |
Journal | Physical Review B |
Volume | 50 |
Issue number | 23 |
DOIs | |
State | Published - 1994 |
ASJC Scopus subject areas
- Condensed Matter Physics