Atomistic computer simulations of yttrium iron garnet (YIG) as an approach to materials defect chemistry. I. Intrinsic defects

Abstract

The authors report results of atomistic simulation studies of the formation of intrinsic defect structures in YIG. Using calculated defect formation energies they obtain energies for defect reactions, from which they determine the most favourable defect processes in yttrium iron garnet. Finally, they comment on some electronic properties of YIG crystals.