Numerical Calculation Of Schottky Defect Energies In Alkali Halides Interacting Via Coulomb Potential

The electrostatic energy of a cluster up to 2000 ions can be calculated by numerical summation of the Coulombrninteractions between all cluster ions. The energy difference between a cluster with a point defect and therncorresponding perfect cluster represents the formation energy of the defect. Formation energies of Schottky-likerndefects in 16 alkali halides (Li-Rb, F-I) were calculated. It can be shown, that the relative positions of thernvacancies and the position of the removed ions on the surface have a strong influence on the energy of therndefect formation process.

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