Dresden 2011 – scientific programme
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O: Fachverband Oberflächenphysik
O 30: Focussed session: Transparent conductive oxides II (jointly with HL, DS)
O 30.4: Talk
Tuesday, March 15, 2011, 12:45–13:00, WIL B122
(contribution withdrawn) Thermodynamic stability, stoichiometry and electronic structure of bcc-In2O3 surfaces — •Peter Agoston and Karsten Albe — TU Darmstadt, Petersenstr. 32, 64287 Darmstadt
The thermodynamic stability of all experimentally observed low index surfaces of bcc-indium oxide (In2O3) have been investigated by means of density functional theory calculations. The effect of a changing environment has been studies as well as the influence of hydrogen and water. It is found that the (001) surfaces have the most complex behavior. For this surface additionally the effects due to dopants (Sn) as well as the in-plane lattice strain has been studied. Finally, scanning tunneling microscopy images are presented and discussed in the light of previous experiments.