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Ab initio modeling of diffusion in indium oxide

Agoston, Peter and Albe, Karsten (2010):
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, American Physical Society, pp. 195205-11, 81, (19), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.81.195205],
[Article]

Abstract

Migration barriers of intrinsic defects in cubic indium oxide are calculated by means of first-principles calculations within density-functional theory using the nudged-elastic-band method. Within the open C-type (bixbyite) structure of In2O3 there is a large variety of distinct migration paths involving the fourth-neighbor shell. Effective migration energies and diffusion length are calculated by means of kinetic Monte Carlo simulations. We show that cation barriers have generally higher migration energies as compared to oxygen defects, which diffuse via correlated jumps. Moreover, there are distinct diffusion paths for anion and cation interstitials while structural vacancies within the bixbyite structure do not give rise to an enhanced diffusion.

Item Type: Article
Erschienen: 2010
Creators: Agoston, Peter and Albe, Karsten
Title: Ab initio modeling of diffusion in indium oxide
Language: English
Abstract:

Migration barriers of intrinsic defects in cubic indium oxide are calculated by means of first-principles calculations within density-functional theory using the nudged-elastic-band method. Within the open C-type (bixbyite) structure of In2O3 there is a large variety of distinct migration paths involving the fourth-neighbor shell. Effective migration energies and diffusion length are calculated by means of kinetic Monte Carlo simulations. We show that cation barriers have generally higher migration energies as compared to oxygen defects, which diffuse via correlated jumps. Moreover, there are distinct diffusion paths for anion and cation interstitials while structural vacancies within the bixbyite structure do not give rise to an enhanced diffusion.

Journal or Publication Title: Physical Review B
Volume: 81
Number: 19
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 16 Aug 2011 12:39
Official URL: http://dx.doi.org/10.1103/PhysRevB.81.195205
Additional Information:

SFB 595 C2

Identification Number: doi:10.1103/PhysRevB.81.195205
Funders: We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft., Moreover, this work was made possible by grants for computing time on HHLR supercomputers at HRZ and FZ Juelich., We also acknowledge financial support through a bilateral travel program funded by the German foreign exchange server �DAAD�.
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