Relativistic photoemission theory for general nonlocal potentials

TL;DR

This paper presents an advanced relativistic photoemission theory that incorporates nonlocal, complex, and energy-dependent potentials, enabling more accurate modeling of photoemission from complex crystal surfaces.

Contribution

It introduces a generalized formulation of the one-step photoemission model that accounts for nonlocal potentials and self-energies within a relativistic framework, extending previous models.

Findings

Explicit expressions for dipole transition-matrix elements derived.

Applicable to semi-infinite lattices with complex unit cells.

Framework accommodates spin-polarization and relativistic effects.

Abstract

An improved formulation of the one-step model of photoemission from crystal surfaces is proposed which overcomes different limitations of the original theory. Considering the results of an electronic-structure calculation, the electronic (one-particle) potential and the (many-body) self-energy, as given quantities, we derive explicit expressions for the dipole transition-matrix elements. The theory is formulated within a spin-polarized, relativistic framework for general nonspherical and space-filling one-particle potentials and general nonlocal, complex and energy-dependent self-energies. It applies to semi-infinite lattices with perfect lateral translational invariance and arbitrary number of atoms per unit cell.