The microscopic structures and binding energies of DX centers for column-III and column-VII impurities were determined by means of first-principles total energy calculations. The ionic displacements which led to DX formation in the case of column-VII impurities in II-VI semiconductors were found to be different to those for the corresponding column-VI impurities in III-V semiconductors. Three distinct types of structure with DX-like properties were found for column-VII donors. The relative stabilities of the structures were impurity- and pressure-dependent.

C.H.Park, D.J.Chadi: Applied Physics Letters, 1995, 66[23], 3167-9