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The investigation of peculiarities of the atomic and electronic structure of La0.5Li0.5TiO3 ionic conductors

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2 Author(s)
L. V. Tymoshevska ; Inst. of Magnetism, Kiev, Ukraine ; S. A. Kalkuta

We have studied the electronic structure of La0.5Li0.5TiO3 compound by the experimental measurements. We have measured oxygen atom Kα X-ray emission spectra (XES) that represents energy distribution of valence electrons in this compound. Using the FLAPW method, we have performed theoretical investigations of atomic and electronic structure of three crystal structures having different La and Li atoms distribution, which simulate La0.5Li0.5TiO3 compound. For each structure we have carried on unit cell geometry optimization (total energy minimization). The optimization was performed both over the cell parameters and cell atoms coordinates. For each structure we have calculated the electronic structure and intensity distribution in XES spectra. We have compared the theoretical and measurements results and found out that in La0.5Li0.5TiO3, the LaO and LiO atomic layers alternation is favorable energetically. In this case, theoretical and measurements agree better.

Published in:

Solid Dielectrics, 2004. ICSD 2004. Proceedings of the 2004 IEEE International Conference on  (Volume:2 )

Date of Conference:

5-9 July 2004