We present ab initio total energy calculations for the 3d transition metal (TM) defects on the Cd site in CdTe. Our calculations are performed using the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA) and are aimed at the theoretical calculation of hyperfine and ligand hyperfine interactions (HFIs). Our calculations show that although the 3d TMs are covalently bound to the nearest-neighbour (NN) Te ligands, the HFI with these Te ligands is very small and corresponds to 10(-2) of a spin at most. The ligand HFI with the next-nearest-neighbour (NNN) Cd nuclei is even smaller in most cases than that with the Te ligand nuclei. We show for the case of Ti-Cd(2+) that it is not the small natural abundance of paramagnetic Te nuclei which prevents the experimental observation of the ligand HFI with the Te-125 nuclei, but rather the fact that the HFI lines for the interaction with the NN Te-125 ligand nuclei coincide with interactions with the NNN Cd-111 and Cd-113 ligand nuclei. This prevents the observation of larger HFIs with the NN Te ligands although the smaller HFI with the NNN Cd ligands is clearly resolved. References: 27
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