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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• Proposed parameter-free model for interpreting the measured positron annihilation spectra of materials using a generalized gradient approximation
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• Ab-intio study of ultrafast charge dynamics in graphene
• Revealing hidden magneto-electric multipoles using Compton scattering
• Momentum Density Spectroscopy of Pd: Comparison of 2D-ACAR and Compton Scattering Using a New 1D-to-2D Reconstruction Method
• Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC${}_{0.93}$Ni${}_{2.85}$
• Fermi-Surface Modeling of Light-Rare-Earth Hexaborides with 2D-ACAR Spectroscopy
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation
• Anti-symmetric Compton scattering in LiNiPO${}_4$: Towards a direct probe of the magneto-electric multipole moment