Article Dans Une Revue Philosophical Magazine Letters Année : 2000

Theoretical investigation of the Ruddlesden-Popper compounds Srn+1TinO3n+1 (n=1-3).

Résumé

We have performed a theoretical study of the atomic and electronic structure of the four compounds Sr2TiO4, Sr3Ti2O7, Sr4Ti3O10 and SrTiO3, by a total energy semiempirical Hartree-Fock method. We show that the intercalation of SrO3 layers in the perovskite structure of SrTiO3 induces lattice distortions modifications of the electronic structure, which are mainly localized close to the stoichiometry defect. They include a contraction of the SrO-TiO2 interplanar distance, a rumpling of the adjacent layers and an increase in the ionicity of the Sr-O bond. As the index n increases, the compounds Srn+1TinO3n+1 become more and more unstable with respect to phase dissociation and we predict a limit of stability for n=3.

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Dates et versions

hal-00005206 , version 1 (07-06-2005)

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Claudine Noguera. Theoretical investigation of the Ruddlesden-Popper compounds Srn+1TinO3n+1 (n=1-3).. Philosophical Magazine Letters, 2000, 80, pp.173. ⟨10.1080/095008300176308⟩. ⟨hal-00005206⟩
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