Calculated Electric Field Gradients and Electronic Properties of Acceptors in CdTe

Linearised augmented plane wave (LAPW) calculations are performed in order to determine the electric field gradients (EFG) induced by group V and group Ib acceptors in CdTe at the nearest neighbour (NN) atomic site. Experimentally, the EFG are measured by the perturbed γγ-angular correlation spectroscopy using the radioactive probe isotopes ¹¹¹In and ⁷⁷Br. Besides the identification of the experimentally observed defects, the LAPW calculations provide information about fundamental properties of the EFG. For the group Ib acceptors, the dependence of the EFG on the NN distance is opposite to the expectation from the simple point charge model. This revised version was published online in September 2006 with corrections to the Cover Date.