First-principles calculation of positron annihilation characteristics at metal vacancies

T. Korhonen, M.J. Puska, R.M. Nieminen

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Abstract

Annihilation characteristics for positrons trapped at metal vacancies are calculated from first principles. The calculations are based on different implementations of the two-component density-functional theory, and different numerical methods to solve the ensuing Kohn-Sham equations have been employed. The convergence of the positron annihilation characteristics calculated within different schemes is discussed, and the positron lifetimes obtained are compared with experiment.
Original languageEnglish
Pages (from-to)15016-15024
Number of pages9
JournalPhysical Review B
Volume54
Issue number21
DOIs
Publication statusPublished - 1 Dec 1996
MoE publication typeA1 Journal article-refereed

Keywords

  • metal vacancies
  • positron annihilation

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