Conference paper
Molecular electronics by the numbers
S.T. Pantelides, M. Di Ventra, et al.
ICCN 2002
This Letter reports self-consistent-field calculations of the electronic structure of the Jahn-Teller distorted vacancy in Si. With use of the tetragonal atomic displacements estimated by Watkins, it is found that the Jahn-Teller splitting of the sixfold-degenerate bound state in the gap is of the order of 0.5 eV. This, together with small breathing-mode displacements, results in a fully occupied doublet in the lower part of the band gap, in agreement with experimental observations. © 1979 The American Physical Society.
S.T. Pantelides, M. Di Ventra, et al.
ICCN 2002
N.O. Lipari, M. Altarelli
Solid State Communications
J.H. Stathis, S.T. Pantelides
Physical Review B
S.T. Pantelides, N.O. Lipari, et al.
Solid State Communications