Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

• 作者: 刘建党 叶邦角 张文帅 谷冰川 韩小溪
• 来源期刊: 中国物理B（英文版）
• 关键词: positron annihilation positron lifetime electronic structure
• 年，卷（期）: 2015,（10）
• 页码范围: 107804-1-107804-8
• 页数: 1页
• 语种: 英文
• DOI: 10.1088/1674-1056/24/10/107804

摘要

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.