Abstract
The restricted Hartree-Fock-Roothaan method with closed and open electronic shells projected by electron density matrices and the quasi-molecular large-unit-cell (LUC) model have been applied to calculate the electronic structure of monovacancy and semivacancy in the neutral charge state in the totally symmetric atomic configuration with relaxation and symmetry-lowering distortions. The difference in the energies of states with total spins of 1 and 3/2 for a neutral monovacancy is determined within the ΔSCF approximation.
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Translated from Fizika Tverdogo Tela, Vol. 42, No. 4, 2000, pp. 655–664.
Original Russian Text Copyright © 2000 by Moliver.
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Moliver, S.S. An open-shell method for neutral vacancy in silicon and diamond. Phys. Solid State 42, 673–682 (2000). https://doi.org/10.1134/1.1131269
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DOI: https://doi.org/10.1134/1.1131269