One-step model of photoemission for nonlocal potentials

Autor(en): Potthoff, M
Lachnitt, J
Nolting, W
Braun, J
Stichwörter: DENSITY FUNCTIONAL FORMALISM; ELECTRONIC-STRUCTURE; FINITE-TEMPERATURE FERROMAGNETISM; GW APPROXIMATION; HUBBARD-MODEL; INVERSE PHOTOEMISSION; Physics; Physics, Condensed Matter; RELATIVISTIC THEORY; SPIN-POLARIZATION; THEORETICAL ASPECTS; TRANSITION-METALS
Erscheinungsdatum: 1997
Herausgeber: WILEY-V C H VERLAG GMBH
Journal: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volumen: 203
Ausgabe: 2
Startseite: 441
Seitenende: 457
Zusammenfassung: 
The one-step model of valence-band photoemission and inverse photoemission from single-crystal surfaces is reformulated for generalized (nonlocal, 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 coworkers employs the KKR multiple-scattering theory for the calculation of the initial state. This prevents a straightforward generalization of the one-step model to nonlocal potentials. We therefore consider the Dyson equation which is set up within a muffin-tin-orbital 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.
ISSN: 03701972
DOI: 10.1002/1521-3951(199710)203:2<441::AID-PSSB441>3.0.CO;2-7

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