Electronic structure of vacancies and vacancy clusters in simple metals

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  • University of Helsinki


The self-consistent density functional approach has been applied to a study of electronic properties of vacancies and vacancy clusters in simple metals. The electron density profiles and potentials have been obtained for spherical voids of varying size. The formation energies and residual resistivities have been calculated for vacancies using both the perturbational and variational inclusion of discrete lattice effects. The relation of the void properties to the plane surface properties is studied, and the inadequacy of the jellium-based methods to high-index faces is demonstrated.


Original languageEnglish
Pages (from-to)2243-2260
Number of pages18
JournalJournal of Physics F: Metal Physics
Issue number11
Publication statusPublished - 1978
MoE publication typeA1 Journal article-refereed

ID: 6592276