Agoston, Peter ; Albe, Karsten (2010)
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19)
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 ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Ab initio modeling of diffusion in indium oxide |
| Language: | English |
| Date: | 7 May 2010 |
| Publisher: | American Physical Society |
| Journal or Publication Title: | Physical Review B |
| Volume of the journal: | 81 |
| Issue Number: | 19 |
| URL / URN: | http://dx.doi.org/10.1103/PhysRevB.81.195205 |
| 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. |
| Identification Number: | doi:10.1103/PhysRevB.81.195205 |
| Additional Information: | SFB 595 C2 |
| 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 |
| Last Modified: | 05 Mar 2013 09:51 |
| PPN: | |
| 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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