Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311), pp. 1-20. American Physical Society, [Article]
Abstract
The thermodynamic stability of four experimentally observed low-index surfaces of bcc indium oxide (In2O3) is investigated by means of density functional theory calculations. The influence of the environment is studied as well as the influence of hydrogen and water. We find that (001) surfaces exhibit the most complex reconstructions. The influence n-type dopants (Sn), as well as the in-plane lattice strain is studied for the (001) orientation. Finally, scanning tunneling microscopy images are presented and discussed in light of recent experiments.
| Item Type: | Article |
|---|---|
| Erschienen: | 2011 |
| Creators: | Agoston, Peter ; Albe, Karsten |
| Title: | Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces |
| Language: | English |
| Abstract: | The thermodynamic stability of four experimentally observed low-index surfaces of bcc indium oxide (In2O3) is investigated by means of density functional theory calculations. The influence of the environment is studied as well as the influence of hydrogen and water. We find that (001) surfaces exhibit the most complex reconstructions. The influence n-type dopants (Sn), as well as the in-plane lattice strain is studied for the (001) orientation. Finally, scanning tunneling microscopy images are presented and discussed in light of recent experiments. |
| Journal or Publication Title: | Phys. Rev. B |
| Journal volume: | 84 |
| Number: | 045311 |
| Publisher: | American Physical Society |
| Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling 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 Zentrale Einrichtungen DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres DFG-Collaborative Research Centres (incl. Transregio) |
| Date Deposited: | 22 Feb 2012 10:59 |
| Official URL: | http://prb.aps.org/abstract/PRB/v84/i4/e045311 |
| Additional Information: | SFB 595 C2 |
| Identification Number: | doi:10.1103/PhysRevB.84.045311 |
| 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 at FZ Jülich and on HHLR machines in Darmstadt and Frankfurt. |
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