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Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces

Agoston, Peter and Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, American Physical Society, pp. 1-20, 84, (045311), [Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311],
[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 and 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
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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