The structure for the ground state of the AX deep acceptor center in II-VI
semiconductors is identified and the sign of its formation energy is found
to be a reliable indicator of p-type dopability. Results from ab initio tot
al-energy calculations on ZnS, ZnSe, ZnTe, and CdTe doped with N, P, As, or
Sb show that the tendency for deep center AX formation arising from large-
lattice-relaxation is strongly correlated with dopant inactivity in II-VI s
emiconductors. [S0163-1829(99)02224-9].