Mechanism of Interstitial Oxygen Diffusion in Hafnia
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© 2002 American Physical Society (APS). This is the accepted version of the following article: Foster, Adam S. ; Shluger, A. L. ; Nieminen, R. M.. 2002. Mechanism of Interstitial Oxygen Diffusion in Hafnia. Physical Review Letters. Volume 89, Issue 22. 225901/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.89.225901, which has been published in final form at http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.89.225901.
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en
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225901/1-4
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Physical Review Letters, Volume 89, Issue 22
Abstract
We have performed density functional calculations of oxygen incorporation and diffusion in monoclinic hafnia (HfO2) for a range of oxygen charge states. The calculations demonstrate that oxygen favors atomic incorporation and that O2− is the most stable species. We find that oxygen interstitials diffuse via exchange with lattice oxygen sites in hafnia, and that O− species have the smallest diffusion barrier.Description
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Foster, Adam S. & Shluger, A. L. & Nieminen, R. M.. 2002. Mechanism of Interstitial Oxygen Diffusion in Hafnia. Physical Review Letters. Volume 89, Issue 22. 225901/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.89.225901.