J.P. Vigneron, M. Scheffler, et al.
Physica B+C
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.
J.P. Vigneron, M. Scheffler, et al.
Physica B+C
M. Di Ventra, S.-G. Kim, et al.
Physical Review Letters
M. Needels, J.D. Joannopoulos, et al.
Physical Review B
Wanda Andreoni, A. Baldereschi, et al.
Solid State Communications