One-step model of photoemission for non-local potentials

TL;DR

This paper reformulates the one-step photoemission model to include non-local, complex, and energy-dependent potentials, enabling the incorporation of many-body self-energy corrections for more accurate surface electronic structure analysis.

Contribution

It introduces a Dyson-equation-based approach within muffin-tin orbitals to generalize the one-step model for non-local potentials, extending its applicability.

Findings

Allows distinction between bare photocurrent and secondary effects.

Enables inclusion of self-energy corrections from many-body calculations.

Provides a revised transition-matrix framework for non-local potentials.

Abstract

The one-step model of valence-band photoemission and inverse photoemission from single-crystal surfaces is reformulated for generalized (non-local, complex and energy-dependent) potentials. Thereby, it becomes possible to account for self-energy corrections taken from many-body electronic-structure calculations. The original formulation due to Pendry and co-workers employs the KKR multiple-scattering theory for the calculation of the initial state. This prevents a straightforward generalization of the one-step model to non-local potentials. We therefore consider the Dyson equation which is set up within a muffin-tin-orbitals representation as an alternative to obtain the initial-state Green function. This approach requires a revision of the transition-matrix elements which is carried out in detail. The final state is considered as a time-reversed LEED state as usual. The proposed generalization of the one-step model allows to distinguish between the bare photocurrent reflecting the (quasi-particle) band structure and the secondary effects due to the (dipole) selection rules and due to the wave-vector and energy dependence of the transition-matrix elements.