Calculating electron momentum densities and Compton profiles using the linear tetrahedron method

TL;DR

This paper introduces a linear tetrahedron method for accurately calculating electron momentum densities and Compton profiles from ab initio data, validated across various materials.

Contribution

The paper presents a novel linear tetrahedron interpolation technique for computing electron momentum densities and Compton profiles from ab initio calculations.

Findings

Accurate computation of electron momentum densities.

Good agreement with experimental data for multiple materials.

Effective interpolation method for reciprocal space data.

Abstract

A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.