Electronic states of silicon vacancy. I. Covalent states.
G.T. Surratt, William A. Goddard III
1978Phys. Rev. B, 18(6), 283140cited
Abstract
Self-consistent generalized valence bond (GVB) and configuration-interaction calculations have been performed for a cluster model of the neutral vacancy in silicon. Three low-lying states ($^{1}E, ^{3}T_{1}, ^{5}A_{2}$) are found to possess one electron in dangling-bond orbitals on each of the four silicon atoms around the defect. Of these three covalent states, the $^{1}E$ is found to be the ground state with the excitation energies to the $^{3}T_{1}$ and $^{5}A_{2}$ states being 0.17 and 0.60 eV, respectively. The shapes of the GVB orbitals for all three states are found to be quite similar.
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Surratt, G. & III, W. A. G. (1978). Electronic states of silicon vacancy. I. Covalent states.. *Phys. Rev. B*, *18*(6), 2831. https://doi.org/10.1103/physrevb.18.2831