Theoretical investigation of alkali-metal doping in Si clathrates

Alexander A. Demkov, Otto F. Sankey, Kevin Schmidt, Gary B. Adams, Michael O'Keeffe

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

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 languageEnglish (US)
Pages (from-to)17001-17008
Number of pages8
JournalPhysical Review B
Volume50
Issue number23
DOIs
StatePublished - Jan 1 1994

ASJC Scopus subject areas

  • Condensed Matter Physics

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