Determination of Compton profiles at solid surfaces from first-principles calculations

TL;DR

This paper introduces a first-principles computational method to determine Compton profiles and phase space distributions of electrons at solid surfaces, aiding the interpretation of grazing-incidence scattering experiments.

Contribution

It presents a novel approach to extract momentum and phase space distributions from ab-initio density-functional calculations for surface electrons.

Findings

Method successfully computes Compton profiles from first-principles.

Application demonstrates relevance to surface scattering experiments.

Provides insights into high-momentum electron components near surfaces.

Abstract

Projected momentum distributions of electrons, i.e. Compton profiles above the topmost atomic layer have recently become experimentally accessible by kinetic electron emission in grazing-incidence scattering of atoms at atomically flat single crystal metal surfaces. Sub-threshold emission by slow projectiles was shown to be sensitive to high-momentum components of the local Compton profile near the surface. We present a method to extract momentum distribution, Compton profiles, and Wigner and Husimi phase space distributions from ab-initio density-functional calculations of electronic structure. An application for such distributions to scattering experiments is discussed.