Intracellular potential relief and size effects in the lattice of a LaF3 superionic conductor
V. F. KrivorotovHeat Physics Department, Uzbek Academy of Sciences, ul. Katartal 28, Chilanzar, Tashkent, 100135, UzbekistanG. S. NuzhdovHeat Physics Department, Uzbek Academy of Sciences, ul. Katartal 28, Chilanzar, Tashkent, 100135, Uzbekistan
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Abstract
The potential relief in the lattice of a LaF3 crystal is calculated by quantum-mechanical methods for clusters containing from 24 to 1200 ions. For the dielectric phase, formation energy E a for defects of the vacancy-interstitial fluorine ion type and potential barrier E d preventing the motion of fluorine ions are found to grow from minimal values E a = 0.12 eV and E d = 0.22 eV for a cluster of 24 ions to maximal values E a = 0.16 eV and E d = 0.26 eV for clusters of 576 and 1200 ions. The values of E a and E d obtained in quasi-mechanical calculations are in good agreement with those obtained from Raman and quasi-elastic light scattering data.
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