TY - JOUR
T1 - Theoretical investigation of alkali-metal doping in Si clathrates
AU - Demkov, Alexander A.
AU - Sankey, Otto F.
AU - Schmidt, Kevin
AU - Adams, Gary B.
AU - O'Keeffe, Michael
PY - 1994/1/1
Y1 - 1994/1/1
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.50.17001
DO - 10.1103/PhysRevB.50.17001
M3 - Article
AN - SCOPUS:0001542027
VL - 50
SP - 17001
EP - 17008
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 23
ER -