Proposed parameter-free model for interpreting the measured positron annihilation spectra of materials using a generalized gradient approximation

Phys Rev Lett. 2015 Apr 10;114(14):147401. doi: 10.1103/PhysRevLett.114.147401. Epub 2015 Apr 6.


Positron annihilation spectroscopy is often used to analyze the local electronic structure of materials of technological interest. Reliable theoretical tools are crucial to interpret the measured spectra. Here, we propose a parameter-free gradient correction scheme for a local-density approximation obtained from high-quality quantum Monte Carlo data. The results of our calculations compare favorably with positron affinity and lifetime measurements, opening new avenues for highly precise and advanced positron characterization of materials.