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

收藏

页码：225901 / 225901

页数：4

相关论文

共 27 条

[1] Texture development in nanocrystalline hafnium dioxide thin films grown by atomic layer deposition [J].

Aarik, J ;

Aidla, A ;

Mändar, H ;

Sammelselg, V ;

Uustare, T .

JOURNAL OF CRYSTAL GROWTH, 2000, 220 (1-2) :105-113

[2] Reactions and diffusion of water and oxygen molecules in amorphous SiO2 -: art. no. 055508 [J].

Bakos, T ;

Rashkeev, SN ;

Pantelides, ST .

PHYSICAL REVIEW LETTERS, 2002, 88 (05) :4

[3]

BALOG M, 1977, THIN SOLID FILMS, V41, P247, DOI 10.1016/0040-6090(77)90312-1

[4]

Berne B. J., 1998, CLASSICAL QUANTUM DY

[5] Oxygen diffusion in ultrafine grained monoclinic ZrO2 [J].

Brossmann, U ;

Würschum, R ;

Södervall, U ;

Schaefer, HE .

JOURNAL OF APPLIED PHYSICS, 1999, 85 (11) :7646-7654

[6] Interstitial-oxygen-atom diffusion in MgO [J].

Brudevoll, T ;

Kotomin, EA ;

Christensen, NE .

PHYSICAL REVIEW B, 1996, 53 (12) :7731-7735

[7] Oxygen exchange and transport in thin zirconia films on Si(100) [J].

Busch, BW ;

Schulte, WH ;

Garfunkel, E ;

Gustafsson, T ;

Qi, W ;

Nieh, R ;

Lee, J .

PHYSICAL REVIEW B, 2000, 62 (20) :R13290-R13293

[8]

CHADWICK AV, 1985, NATO ICI SERIES B, V147

[9] A COMPUTER-SIMULATION STUDY OF THE DEFECT STRUCTURE OF CALCIA-STABILIZED ZIRCONIA [J].

DWIVEDI, A ;

CORMACK, AN .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1990, 61 (01) :1-22

[10] Vacancy and interstitial defects in hafnia [J].

Foster, AS ;

Gejo, FL ;

Shluger, AL ;

Nieminen, RM .

PHYSICAL REVIEW B, 2002, 65 (17) :1741171-17411713