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

Annotatsiya

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.

Mavzular

Identifikatorlar

DOI

10.1134/s1063784212120158

Iqtiboslar va manbalar