论文信息 - The electronic structure of the Ln2Ti2O7 oxides with pyrochlore type structure

The electronic structure of the Ln2Ti2O7 oxides with pyrochlore type structure

Abstract The objects of investigation were pyrochlore type Ln2Ti2O7 oxides (Ln = Sm—Lu) and ferroelectric La2Ti2O7 with layered perovskite-like structure. X-ray OKα TiKβ5, Kα1,2, Lα-emission spectra and X-ray photoelectron spectra of the valence and core states were obtained for pyrochlore oxides. For La2Ti2O7 X-ray photoelectron spectra have been measured. The cluster (Xα-Scattering Waves) and band structure calculations (LMTO-ASA) have been carried out to study valence band structure and the charge states of atoms. As a result the valence band (VB) parameters of the La2Ti2O7 series were defined. The Ln atomic number (ZLn) influence on the La2Ti2O7 (Ln = La; Sm-Lu) electronic structure was disclosed. The atomic charge states and their dependence on ZLn have been determined in mentioned oxides. The La2Ti2O7 electronic structure genesis has been defined

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