One-step model of photoemission for non-local potentials

Details One-step model of photoemission for non-local potentials One-step model of photoemission for non-local potentials

1997-08-13

arxiv.org/abs/cond-mat/9708094v1

phys. stat. sol. (b) 203 (1997) 441

Physics

Condensed Matter

Strongly Correlated Electrons

Revtex, 20 pages, no figures, phys. stat. sol. (b) 203 (in press)

Scientific paper

10.1002/1521-3951(199710)203:2<4

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.

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