Defect energy calculations of alkali chlorides using ab initio potentials
We report the results of a simulation study using shell-model pair-wise potentials describing polarization effects and interactions in alkali halides. The simulation technique used is the HADES procedure, and the potentials applied are based on ab initio quantum mechanical calculations of atoms in crystals. The study of point defects, including formation energy and diffusion process is in good agreement with experimental data, as well with other calculations indicating the accuracy and reliability of ab initio potentials. © 1993.
Solid State Communications
Defect energy calculations of alkali chlorides using ab initio potentials.
Solid State Communications,
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