Positron states for the bulk and vacancy in intermetallic compounds crystallizing in the B2 structure were calculated by using DV-Xα electronic structure calculations and were compared with experimental results. The calculated positron lifetimes could explain the compositional dependence of the positron lifetimes. The calculated results suggested that the positron lifetimes in intermetallic compounds could not be directly correlated to those of the pure component, and that charge transfer between the constituent atoms affected localization of the positron wave function.

Theoretical Calculation of Positron Lifetimes in CoAl and CoTi. M.Mizuno, H.Araki, Y.Shirai: Materials Transactions, 2002, 43[7], 1451-5