Native and impurity antisite point defects in CdGeAs2 were studied here using an embedded quantum cluster model based on density functional theory. The calculated geometrical relaxations and spin densities of the antisite defects considered here showed a clear and distinct difference in the nature of the native (i.e. [GeAs]) and impurity (i.e. [CAs] and [SiAs]) antisite defects in CdGeAs2. For the native antisite acceptor, the hole appeared to be delocalized; in contrast to impurity antisites, where the hole was localized mainly at the acceptor site.

Theoretical Study of the Group-IV Antisite Acceptor Defects in CdGeAs2. M.A.Blanco, A.Costales, V.Luaña, R.Pandey: Applied Physics Letters, 2004, 85[19], 4376-8