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

Abstract The intrinsic concentrations of point defects in high‐ k binary oxide materials of HfO 2 , ZrO 2 , Y 2 O 3 and La 2 O 3 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 vacancies are likely to be responsible for electron trapping in the investigated materials. In HfO 2 and ZrO 2 , oxygen Frenkel pairs are likely to form. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)