Facetting and (nx1) recontructions of SrTiO3(110) surfaces. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2005

Facetting and (nx1) recontructions of SrTiO3(110) surfaces.

Résumé

(n × 1) reconstructions and facetting of the (1 1 0) polar surface of SrTiO3 are studied by means of a combination of shell model and density functional calculations. The polarity compensation can be achieved through the formation of 1 0 0 nano-facets, which play a crucial role in the reconstruction process. The behaviors of various possible terminations (Sr, Ti, and O) are analyzed, as well as their atomic structure and energetics. Their stability in different chemical environments is discussed, with respect to previous formulations and experimental results. The Sr-terminated surface tends to expose large facets, while the TiO and O terminations are marginally stabilized or even destabilized by (n × 1) reconstructions, respectively. Trend to facetting results from a subtle competition between the thermodynamic stability of the ideal non stoichiometric (n × 1) surfaces, and huge atomic relaxations that contribute to the lowering of the surface energy differently for each termination.

Dates et versions

hal-00005649 , version 1 (27-06-2005)

Identifiants

Citer

François Bottin, Fabio Finocchi, Claudine Noguera. Facetting and (nx1) recontructions of SrTiO3(110) surfaces.. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2005, 574 (1), pp.65. ⟨10.1016/j.susc.2004.10.037⟩. ⟨hal-00005649⟩
89 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More