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

We have studied the electronic structure of La_0.5Li_0.5TiO₃ compound by the experimental measurements. We have measured oxygen atom K_α 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 La_0.5Li_0.5TiO₃ 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 La_0.5Li_0.5TiO₃, the LaO and LiO atomic layers alternation is favorable energetically. In this case, theoretical and measurements agree better.