The intrinsic concentrations of point defects in high-k binary oxide materials of

HfO2, ZrO2, Y2O3 and La2O3 were evaluated on the basis of first-principles

calculations. Oxygen defects were found to dominate over a wide range of the

oxygen chemical potential. Neutral oxygen vacancies were likely to be responsible

for electron trapping in the investigated materials. In HfO2 and ZrO2, oxygen

Frenkel pairs were likely to form.

First-Principles Study on the Concentrations of Native Point Defects in High-

Dielectric-Constant Binary Oxide Materials. J.X.Zheng, G.Ceder, W.K.Chim:

Physica Status Solidi - Rapid Research Letters, 2008, 2[5], 227-9