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Information × Registration Number 0206U002628, 0105U008047 , R & D reports Title The investigation of ordered and ionic conductivity in La-Li-TiO3 system (I stage: tructural peculiarities of lantan-litium titanate) popup.stage_title Head Bar'jahtar V., Registration Date 15-02-2006 Organization Institute for Magnetism of NASU popup.description2 The electronic structure of the ionic conductor La0.5Li0.5TiO3 is investigated with the use of ab-initio method FLAPW. The calculations of full energies of the model crystal structures with different type of distribution of lanthanum and lithium atoms are carried out. It is shown, that the ordered structure with alternating layers of lanthanum and lithium atoms is energetically more favorable. It is established, that in this structure the lithium atoms occupies face centers of the cube formed by the titanium atoms, rather than its center as it is considered now. This allows to explain the presence of ionic conductivity in La0.5Li0.5TiO3 and makes it possible to describe the ionic conductors with the general formula La1/3 (2-x) Lix?3-xTiO3. The electronic structure of La0.5Li0.5TiO3 is experimentally investigated by the x-ray emission spectroscopy. The good agreement of experimental and theoretical results is obtained.5635 Product Description popup.authors popup.nrat_date 2020-04-02 Close