Agoston, Peter ; Albe, Karsten (2011)
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311)
doi: 10.1103/PhysRevB.84.045311
Artikel, Bibliographie
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 |
| Art des Eintrags: | Bibliographie |
| Titel: | Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces |
| Sprache: | Englisch |
| Publikationsjahr: | 15 Juli 2011 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Rev. B |
| Jahrgang/Volume einer Zeitschrift: | 84 |
| (Heft-)Nummer: | 045311 |
| DOI: | 10.1103/PhysRevB.84.045311 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v84/i4/e045311 |
| 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. |
| Zusätzliche Informationen: | SFB 595 C2 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 22 Feb 2012 10:59 |
| Letzte Änderung: | 05 Mär 2013 09:58 |
| PPN: | |
| 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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