The structural and electronic properties of the Hg vacancy defect in Hg1–xCdxTe were studied by combining the full-potential linear augmented plane wave and plane-wave pseudopotential method base on the density functional theory. Structural relaxation, local charge density, and on-site and partial densities of states were computed to investigate the effects of the mercury vacancy on the electronic structure. The characteristics of dangling bond re-hybridization due to the mercury vacancy were revealed by analysis of the valence charge density and the bonding charge density. An up-shift of the energy level for the 5s states of the nearest-neighbour Te of the defect was revealed, due to dangling bond re-hybridization. The double acceptor levels introduced by the vacancy were determined by the single-particle electron energy calculations and the transition energy levels, which agree well with the experimental results.

Relaxations and Bonding Mechanism in Hg1-xCdxTe with Mercury Vacancy Defect - First-Principles Study. L.Z.Sun, X.Chen, Y.L.Sun, X.H.Zhou, Z.J.Quan, H.Duan, W.Lu: Physical Review B, 2006, 73[19], 195206 (8pp)