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

References in corpus (14)

• Positron lifetime calculation of the elements of the periodic table
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering
• Improved generalized gradient approximation for positron states in solids
• Experimental determination of the state-dependent enhancement of the electron-positron momentum density in solids
• 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
• Gradient correction scheme for bulk and defect positron states in materials: New developments
• Enhancement models of momentum densities of annihilating electron-positron pairs: the many-body picture of natural geminals
• Lindhard and RPA susceptibility computations in extended momentum space in electron doped cuprates
• Implicit spatial averaging in inversion of inelastic x-ray scattering data
• The Positronium state in quartz
• High-temperature cuprate superconductors studied by x-ray Compton scattering and positron annihilation spectroscopies
• Inelastic X-ray scattering from valence electrons near absorption edges of FeTe and TiSe${}_2$

Cited by in corpus (7)

• Spin-resolved Fermi surface of the localized ferromagnetic Heusler compound Cu${}_2$MnAl measured with spin-polarized positron annihilation
• Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials
• Quantum Monte Carlo study of positron lifetimes in solids
• Probing positron cooling in noble gases via annihilation $\gamma$ spectra
• First-principles study of the impact of grain boundary formation in the cathode material LiFePO4
• Time-Dependent Multi-Component Density Functional Theory for Coupled Electron-Positron Dynamics
• Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators