TY - JOUR
T1 - The icosahedral plane-wave model
T2 - band-gap creation and band-tail states
AU - Carlsson, A. E.
N1 - Funding Information:
The numerical calculations were performed at the Production Supercomputer Facility of the Center for Theory and Simulation at Cornell University, under NSF grant number DMR-8614232. This work was supported by the United States Department of Energy under grant number DE-FG02-84ER45130.
PY - 1993/2/2
Y1 - 1993/2/2
N2 - The electronic density of states (DOS) for a one-electron potential having twelve icosahedrally arranged plane-wave components is analyzed via the pseudo-Jones zone approach. The analysis reveals topological band-structure differences, which allow the icosahedral structure to have a gap in the electronic DOS, while an analogous simple monatomic bcc structure cannot. The analytical results are confirmed via numerical calculations for the rational-approximant structures, which also reveal a surprising effect, the presence of band-tail states at either the valence or conduction-band edge.
AB - The electronic density of states (DOS) for a one-electron potential having twelve icosahedrally arranged plane-wave components is analyzed via the pseudo-Jones zone approach. The analysis reveals topological band-structure differences, which allow the icosahedral structure to have a gap in the electronic DOS, while an analogous simple monatomic bcc structure cannot. The analytical results are confirmed via numerical calculations for the rational-approximant structures, which also reveal a surprising effect, the presence of band-tail states at either the valence or conduction-band edge.
UR - http://www.scopus.com/inward/record.url?scp=0027904674&partnerID=8YFLogxK
U2 - 10.1016/0022-3093(93)90379-C
DO - 10.1016/0022-3093(93)90379-C
M3 - Article
AN - SCOPUS:0027904674
SN - 0022-3093
VL - 153-154
SP - 386
EP - 389
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
IS - C
ER -