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

Abstract

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.

5 pages, 2 figures, 2 tables

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• Calculating electron momentum densities and Compton profiles using the linear tetrahedron method
• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
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Cited by in corpus (1)

• Probing positron cooling in noble gases via annihilation $\gamma$ spectra