Calculation Of Schottky Defect Formation Energies In Alkali Halides By Numerical Summation Of Coulomb Repulsive And Van Der Waals Interactions

Schottky formation energy of some sixteen alkali halides with NaCl structure and cluster size ofrn1728 ions was calculated using numerical summation of Coulomb, repulsive and Van der Waalsrninteraction. The energy difference between a cluster with a point defect and the correspondingrnperfect cluster represents the formation energy of defects. It could be shown that the structure ofrnvacancies in the bulk and the surface position of the removed ion have a strong influence on thernformation energy Schottky defects.

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