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Phys. Rev. B 76, 245416 (2007) [7 pages]

Self-energy and lifetime of Shockley and image states on Cu(100) and Cu(111): Beyond the GW approximation of many-body theory

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M. G. Vergniory1,2, J. M. Pitarke1,3, and P. M. Echenique2,4
1Materia Kondentsatuaren Fisika Saila, UPV/EHU, and Unidad Física Materiales CSIC-UPV/EHU, 644 Posta kutxatila, E-48080 Bilbo, Basque Country, Spain
2Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country, Spain
3CIC nanoGUNE Consolider, Mikeletegi Pasealekua 56, E-2009 Donostia, Basque Country, Spain
4Materialen Fisika Saila, UPV/EHU, and Unidad Física Materiales CSIC-UPV/EHU, 1071 Posta kutxatila, E-20018 Donostia, Basque Country, Spain

Received 3 October 2007; published 17 December 2007

We report many-body calculations of the self-energy and lifetime of Shockley and image states on the (100) and (111) surfaces of Cu that go beyond the GW approximation of many-body theory. The self-energy is computed in the framework of the GWΓ approximation by including short-range exchange-correlation (XC) effects both in the screened interaction W (beyond the random-phase approximation) and in the expansion of the self-energy in terms of W (beyond the GW approximation). Exchange-correlation effects are described within time-dependent density-functional theory from the knowledge of an adiabatic nonlocal XC kernel that goes beyond the local-density approximation.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.245416
DOI:
10.1103/PhysRevB.76.245416
PACS:
73.20.At, 71.10.Ca, 71.45.Gm, 78.47.+p