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

doi:10.1088/1674-1056/24/10/107804

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.

Keywords: positron annihilation positron lifetime electronic structure

Received: 23 April 2015
Revised: 02 June 2015
Accepted manuscript online:

PACS:	78.70.Bj	(Positron annihilation)
	71.60.+z	(Positron states)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11175171 and 11105139).

Corresponding Authors: Ye Bang-Jiao
E-mail: bjye@ustc.edu.cn

Cite this article:

Zhang Wen-Shuai (张文帅), Gu Bing-Chuan (谷冰川), Han Xiao-Xi (韩小溪), Liu Jian-Dang (刘建党), Ye Bang-Jiao (叶邦角) Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods 2015 Chin. Phys. B 24 107804

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

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