Pseudopotential Calculation of Point Defect Properties in Simple Metals
This paper shows a point-defect calculation formulated completely within the framework of the pseudopotential theory. From the functional form of the total energy of the perfect lattice, the explicit expressions for the formation energy and formation volume of a vacancy have been derived. It is shown how the volume-dependent part of the lattice energy can be taken into account in defect calculation. This energy is found to have significant effect on the vacancy properties. To calculate the relaxed configuration around the vacancy, the method of lattice statics was reformulated in the context of pseudopotential theory. The present method was applied to calculate the vacancy-formation energy and formation volume for alkali metals and aluminum, and the results are reported.
KeywordsAlkali Metal Formation Energy Formation Volume Lattice Energy Interatomic Potential
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