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

Zheng J. X. | Zendy; Ceder G. | Zendy; Chim W. K. | Zendy

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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

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)

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