Mechanism of interstitial oxygen diffusion in hafnia

Thumbnail Image

Files

PhysRevLett.89.225901.pdf (644.34 KB)

Access rights

openAccess
publishedVersion

URL

Journal Title

Journal ISSN

Volume Title

A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.

Authors

Date

2002

Department

Department of Applied Physics

Major/Subject

Mcode

Degree programme

Language

en

Pages

4

Series

Physical Review Letters, Volume 89, issue 22, pp. 1-4

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

Keywords

ab initio, diffusion, high k

Other note

DOI

10.1103/PhysRevLett.89.225901

Citation

Foster, A S, Shluger, A L & Nieminen, R M 2002, 'Mechanism of interstitial oxygen diffusion in hafnia', Physical Review Letters, vol. 89, no. 22, 225901, pp. 1-4. https://doi.org/10.1103/PhysRevLett.89.225901

Permanent link to this item

https://urn.fi/URN:NBN:fi:aalto-202510087892

Collections

[article-cris] Perustieteiden korkeakoulu / SCI