Exploring positron characteristics utilizing two new positron–electron correlation schemes based on multiple electronic structure calculation methods**Project supported by the National Natural Science Foundation of China (Grant Nos. 11175171 and 11105139).

Abstract

We make a gradient correction to a new local density approximation form of positron–electron correlation. The positron lifetimes and affinities are then probed by using these two approximation forms based on three electronic-structure calculation methods, including the full-potential linearized augmented plane wave (FLAPW) plus local orbitals approach, the atomic superposition (ATSUP) approach, and the projector augmented wave (PAW) approach. The differences between calculated lifetimes using the FLAPW and ATSUP methods are clearly interpreted in the view of positron and electron transfers. We further find that a well-implemented PAW method can give near-perfect agreement on both the positron lifetimes and affinities with the FLAPW method, and the competitiveness of the ATSUP method against the FLAPW/PAW method is reduced within the best calculations. By comparing with the experimental data, the new introduced gradient corrected correlation form is proved to be competitive for positron lifetime and affinity calculations.