Intracellular potential relief and size effects in the lattice of a LaF3 superionic conductor

The potential relief in the lattice of a LaF 3 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...

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Bibliographic Details
Published in:Technical physics 2012-12, Vol.57 (12), p.1667-1671
Main Authors: Krivorotov, V. F., Nuzhdov, G. S.
Format: Article
Language:English
Subjects:
Classical and Continuum Physics
Physics
Physics and Astronomy
Solid State
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Summary:The potential relief in the lattice of a LaF 3 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.
ISSN:1063-7842
1090-6525
DOI:10.1134/S1063784212120158