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Mechanism of interstitial oxygen diffusion in hafnia

Foster, AS; Shluger, AL; Nieminen, RM; (2002) Mechanism of interstitial oxygen diffusion in hafnia. PHYS REV LETT , 89 (22) , Article 225901. 10.1103/PhysRevLett.89.225901. Green open access

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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.

Type: Article
Title: Mechanism of interstitial oxygen diffusion in hafnia
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.89.225901
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.89.225901
Language: English
Keywords: TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, DIELECTRICS, DEPOSITION, PSEUDOPOTENTIALS, STABILITY, ZIRCONIA, DIOXIDE, SILICON, FILMS
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/113064
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