Abstract
A local-environment approach for calculating the electronic structure of localized defects in semiconductors is described. The method starts out from a description of the semiconductor in terms of localized orbitals and is based on the recursion method of Haydock and co-workers. A repeated symmetrical supercell containing 686 atoms plus defects is formed, allowing both the translational and the point-group symmetry of the crystal to be exploited. As a first application of the method, we apply it to the undistorted isolated vacancy in silicon using a self-consistent Hamiltonian. The results agree well with those of previous detailed studies. Due to the great inherent flexibility of the method, it should be a valuable tool for studying, for instance, impurities in the presence of lattice relaxation and impurity complexes.
Published Version
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