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Real-space multiple scattering method for angle-resolved photoemission and valence-band photoelectron diffraction and its application to Cu(111)


Krüger, P; Da Pieve, F; Osterwalder, J (2011). Real-space multiple scattering method for angle-resolved photoemission and valence-band photoelectron diffraction and its application to Cu(111). Physical Review. B, Condensed Matter and Materials Physics, 83(11):115437.

Abstract

A computational method is presented for angle-resolved photoemission spectra (ARPES) and photoelectron diffraction (PED) in the ultraviolet regime. The one-step model is employed and both initial valence and final continuum states are calculated using the finite-cluster, real-space multiple scattering method. Thereby the approach is versatile and provides a natural link to core-level PED. The method is applied to the Cu(111) valence band and good agreement with experiment is found for both ARPES spectra and PED patterns. When the PED patterns are integrated over a filled band of a single-orbital symmetry, such as Cu-3d, we show, both numerically and analytically, that the exact theory with delocalized initial states can be replaced by the much simpler, core-level-type theory where the initial states are taken as localized.

©2011 American Physical Society

Abstract

A computational method is presented for angle-resolved photoemission spectra (ARPES) and photoelectron diffraction (PED) in the ultraviolet regime. The one-step model is employed and both initial valence and final continuum states are calculated using the finite-cluster, real-space multiple scattering method. Thereby the approach is versatile and provides a natural link to core-level PED. The method is applied to the Cu(111) valence band and good agreement with experiment is found for both ARPES spectra and PED patterns. When the PED patterns are integrated over a filled band of a single-orbital symmetry, such as Cu-3d, we show, both numerically and analytically, that the exact theory with delocalized initial states can be replaced by the much simpler, core-level-type theory where the initial states are taken as localized.

©2011 American Physical Society

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
Dewey Decimal Classification:530 Physics
Language:English
Date:2011
Deposited On:14 Jan 2012 19:32
Last Modified:05 Apr 2016 15:23
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.83.115437

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