Translational phase domains in the cation sublattice of chalcopyrite compounds

There are four unique choices of cation origin in the chalcopyrite conventional unit cell. Three of these choices correspond to [1/2, 1/2, 0], [1/2, 0, 1/4] or [0, 1/2, 1/4] translations of the standard cell. If two of these domains coexist a domain boundary is formed. Coexistence of different domains can occur when a chalcopyrite compound is grown epitaxially on a zincblende structure substrate. In this case there are two possible domain boundary types. Although each cation is bound to four anions at the phase boundaries as elsewhere in the crystal, the total valence due to the four cations neighboring an anion causes a charge anomaly at the translational phase domain boundary.