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

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 grazingincidence 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.

Kinetic electron emission due to perpendicular impact of carbon ions on tungsten surfaces

“…Another, more important source of smearing is the crystal potential of the target which adds high momentum contributions. Lemell et al [19] have determined the Compton profile on top of Al surfaces using ab initio calculations. There, the crystal structure and also correlation between electrons are included in the determination of wave functions.…”