The electronic structures of defects (vacancies and donor-vacancy pairs) in CdTe were studied by using a full-potential linearized augmented Slater-type orbital (LASTO) code. A symmetrized basis was constructed, which improved the computational efficiency of the LASTO code by two orders of magnitude when applied to large super-cells with a high point-symmetry. Thus, defects in CdTe could be modelled, using a large super-cell (with up to 128 atoms) with only a modest computational effort. The lattice relaxation, the formation energy, and the energy position of defect levels were determined for various charged states. The theoretical results were compared with available experimental data and previous theoretical studies.

Symmetrized-Basis LASTO Calculations of Defects in CdTe and ZnTe. Y.C.Chang, R.B.James, J.W.Davenport: Physical Review B, 2006, 73[3], 035211 (11pp)