Full potential LAPW calculation of electron momentum density and related properties of Li

TL;DR

This paper presents detailed calculations of electron momentum density and related properties in lithium using a full-potential LAPW method, achieving good agreement with experimental data and exploring Fermi surface features.

Contribution

The study applies a full-potential LAPW approach with GGA to lithium, including correlation corrections and electron-positron effects, providing improved theoretical predictions of momentum densities and Compton profiles.

Findings

Calculated Compton profiles agree well with experiments.

Derivatives of profiles better match experimental data than previous theories.

Results include detailed electron-positron annihilation characteristics.

Abstract

Electron momentum density and Compton profiles in Lithium along $<100 >$, $<110>$, and $<111>$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have been corrected for correlations with Lam-Platzman formulation using self-consistent charge density. The first and second derivatives of Compton profiles are studied to investigate the Fermi surface breaks. Decent agreement is observed between recent experimental and our calculated values. Our values for the derivatives are found to be in better agreement with experiments than earlier theoretical results. Two-photon momentum density and one- and two-dimensional angular correlation of positron annihilation radiation are also calculated within the same formalism and including the electron-positron enhancement factor.