First-principles calculation of positron annihilation characteristics at metal vacancies
- 1 December 1996
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 54 (21) , 15016-15024
- https://doi.org/10.1103/physrevb.54.15016
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.Keywords
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