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Information × Registration Number 0207U002786, 0106U002468 , R & D reports Title The investigation of ordered and ionic conductivity in La-Li-TiO3 system . popup.stage_title Head Kalkuta, Registration Date 16-02-2007 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 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. 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. In work dependence of concentration of vacancies of the ions participating in conductivity on concentration of lithium is received by the approach in view of strong pushing away Lі-Li in the first coordination sphere. Conductivity in all experimentally investigated concentration range 0<CLі<0.5 is appreciated. Thereceived good qualitative consent with experiment. It is shown, that replacement of atoms La3+ atoms Ce4+ results in increase in number vacancies and to increase in conductivity. Potentials of pair interaction of atoms Lі-Li up to the second coordination sphere are received. Ionic conductivity in the given connection is phenomenologically described.5635 Product Description popup.authors popup.nrat_date 2020-04-02 Close