First-principles study on the concentrations of native point defects in high-dielectric-constant binary oxide materials

The intrinsic concentrations of point defects in high-k binary oxide materials of HfO2, ZrO2, Y2O3 and La2O3 are evaluated on the basis of first-principles calculations. Oxygen defects are found to dominate over a wide range of the oxygen chemical potential. Neutral oxygen vacanies are likely to be responsible for electron trapping in the investigated materials. In HfO2 and ZrO2, oxygen Frenkel pairs are likely to form. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim