Mechanism of interstitial oxygen diffusion in hafnia

被引：130

作者：

Foster, AS

Shluger, AL

Nieminen, RM

机构：

[1] Aalto Univ, Phys Lab, Helsinki 02015, Finland

[2] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.89.225901

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：225901 / 225901

页数：4

共 27 条

[21] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].