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First‐principles study on the concentrations of native point defects in high‐dielectric‐constant binary oxide materials
Author(s) -
Zheng J. X.,
Ceder G.,
Chim W. K.
Publication year - 2008
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200802152
Subject(s) - oxygen , dielectric , oxide , high κ dielectric , binary number , crystallographic defect , materials science , trapping , range (aeronautics) , chemistry , crystallography , optoelectronics , metallurgy , ecology , arithmetic , composite material , organic chemistry , mathematics , biology
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)