The electronic and geometrical structures of neutral InD acceptor-donor pairs (where D was P, As or Sb) were studied by using 2 complementary ab initio methods: all-electron Korringa-Kohn-Rostoker Green's function and pseudopotential molecular dynamics. The results for InD pairs were compared with the geometrical structures and electric field gradients of the iso-electronic [CdD]- complexes. The lattice relaxations for the InD complexes, which were calculated by using the 2 theoretical methods, agreed quite well and were similar to the relaxations of [CdD]- complexes. However, the calculated In electric field gradients were considerably larger than the Cd ones.

In-Donor Complexes in Si and Ge - Structure and Electric Field Gradients A.Settels, K.Schroeder, T.Korhonen, N.Papanikolaou, M.Aretz, R.Zeller, P.H.Dederichs: Solid State Communications, 2000, 113[5], 239-43