Compton profile and charge density reconstruction by the maximum entropy method

Abstract

Abstract The aim of this work is to propose a theoretical procedure to determine the electron momentum density and Compton profile of valence electrons in solids. The procedure consists in a hybrid methodology that combines the maximum entropy method and Dirac-Hartree–Fock formalism, which allows including exchange and correlation effects on valence electrons for distances near the atomic nucleus and that are approximated using the Breit-Wigner distribution function. This technique can be applied for a wide range of crystalline solids. The results and comparisons reported here are for: lithium, beryllium, aluminum, silicon and copper. The application of the model only requires prior knowledge of the Fermi momentum values. In addition, a reconstruction of the valence electron charge density distribution via simple expression of the Compton profile is derived.