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Intrinsic vacancies in cubic-zirconia bulk and surface

descriptionPublicationkeyboard_double_arrow_right Article 01 Sep 2010 Australia Publisher:Elsevier BVJournal:Journal of Alloys and Compounds, volume 506, pages 898-901 (issn: 0925-8388,

Authors: Wei Zhong Ding; Pei Jun Shen; Pei Jun Shen; Pei Jun Shen; Chong He Li; Ping Wu; Pei-Lin Mao; +3 Authors

doi: 10.1016/j.jallcom.2010.07.108

handle: 20.500.11937/3447

Intrinsic vacancies in cubic-zirconia bulk and surface

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Abstract

Abstract Formation of charged (neutral) vacancies of bulk (surface) cubic-ZrO 2 is calculated from density functional theory, and compared with available experiments. Relationships among vacancy formation energy, electron and element chemical potentials are established within a wide range of oxygen chemical potentials. The +2 (−2) oxygen (zirconium) vacancy is predicted stable near the valence (conduction) band edge of the bulk, and the neutral oxygen vacancy has the lowest formation energy on (1 0 0) O-terminated surface without exhibiting a defect state within the band gap. Therefore, manipulation of oxygen vacancy concentration becomes possible by optimizing growth surface and oxygen chemical potentials.

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Australia

Related Organizations

Nanyang Technological University
Singapore
Nanyang Polytechnic
Singapore
Curtin University
Australia
Shanghai University
China (People's Republic of)
Agency for Science, Technology and Research
Singapore

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