First-principles calculation of positron annihilation characteristics at metal vacancies

被引：63
作者：
Korhonen, T
Puska, MJ
Nieminen, RM
机构：
[1] Laboratory of Physics, Helsinki University of Technology
来源：
PHYSICAL REVIEW B | 1996年 / 54卷 / 21期
关键词：
D O I：
10.1103/PhysRevB.54.15016
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 ensuring 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.
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页码：15016 / 15024
页数：9
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