## 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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