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

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.

Code incorporated into ELK distribution (http://elk.sourceforge.net) from December 2014

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Cited by in corpus (1)

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