The neutral vacancy in silicon and diamond: Generalized valence bond studies |
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Authors: | G.T. Surratt W.A. Goddard |
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Abstract: | Self-consistent ab initio generalized valence bond and configuration interaction calculations are presented for molecular cluster models of the electronic states of the neutral vacancy in diamond and silicon. In each case the ground state of the vacancy is found to be 1E (Td designation) with the 3T1 and 5A2 states slightly higher (0.18 eV and 0.60 eV for Si and 0.33 eV and 1.2 eV for C). The first excited singlest state is 1T2 in each case. The 1E-1T2 excitation energy is foundto be 1.7 ± 0.7 eV for diamond and 1.3 ± 0.5 eV in silicon, the range being due to uncertainty in the model used for estimating the polarization effects due to the remainder of the infinite crystal. |
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