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

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

Offizielle URL: 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.

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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