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.
![[thumbnail of 113064.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
113064.pdf Download (425kB) |
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 |
Archive Staff Only
 |
View Item |
