Agoston, Peter ; Albe, Karsten
:
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311]
In:
Phys. Rev. B, 84
(045311)
pp. 1-20.
[Artikel], (2011)
Note:
SFB 595 C2
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2011 |
| Autor(en): | Agoston, Peter ; Albe, Karsten |
| Titel: | Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces |
| Sprache: | Englisch |
| Kurzbeschreibung (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. |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Rev. B |
| Band: | 84 |
| (Heft-)Nummer: | 045311 |
| Verlag: | American Physical Society |
| Fachbereich(e)/-gebiet(e): | Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung Zentrale Einrichtungen > Sonderforschungsbereich 595 Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung > C2 Fachbereich Material- und Geowissenschaften > Materialwissenschaften Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen |
| Hinterlegungsdatum: | 22 Feb 2012 10:59 |
| Offizielle URL: | http://prb.aps.org/abstract/PRB/v84/i4/e045311 |
| Zusätzliche Informationen: | SFB 595 C2 |
| ID-Nummer: | 10.1103/PhysRevB.84.045311 |
| Sponsoren: | 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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