Application of Method for Rapid Convergence of Lattice Sums of Pseudopotential Calculation of Formation Energy of Vacancy in Metals

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概要

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• A method for rapid convergence of lattice sums is applied to calculate the struc-tural part, E.., of the formation energy of a vacancy in metals by using Faber's for-mula. Pair potentials discussed here are those derived from parameterizedpseudopotentials screened by various dielectric functions. The method proves usefulfor this calculation; an error due to convergence is reduced so that numerical differentiation in Faber's formula is performed accurately. Present result of the calculationfor E.. is compared with results by Minchin et at., Popovic et al., and Ho. The com-parison shows that errors in the calculations of E.. by these authors often exceedrelaxation energies. The present method shows that E.. depends largely on the latticesize and on the form of the pseudopotential. Thus the calculation of E.. gives amethod for reasonable choice of the potential form.

• 社団法人日本物理学会の論文
• 1986-12-15

著者

• Sugiyama Akira

  College Of General Education Nagoya University

関連論文

• Application of Method for Rapid Convergence of Lattice Sums of Pseudopotential Calculation of Formation Energy of Vacancy in Metals
• Pseudopotential Theory of Formation Energies and Volumes of Point Defects in Metals

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