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Article: Methods in angle-resolved photoelectron diffraction: Slab method versus separable propagator cluster approach

TitleMethods in angle-resolved photoelectron diffraction: Slab method versus separable propagator cluster approach
Authors
KeywordsPhysics
Issue Date1998
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 1998, v. 57 n. 24, p. 15476-15486 How to Cite?
AbstractWe have compared multiple-scattering results of angle-resolved photoelectron diffraction spectra between the exact slab method and the separable propagator perturbation cluster method. In the slab method, the source wave and multiple scattering within strongly scattering layers are expanded in spherical waves while the scattering among different layers is expressed in plane waves. The transformation between spherical waves and plane waves is done exactly. The plane waves are then matched across the solid-vacuum interface to a single outgoing plane wave in the detector's direction. The slab is infinitely extended parallel to the surface. Normal to the surface, enough layers are included to ensure convergence of the calculated intensity. The separable propagator perturbation approach uses two approximations; (i) A separable representation of the Green's-function propagator and (ii) a perturbation expansion of multiple-scattering terms. The cluster size is finite, typically containing 50 atoms or less. Results of this study show that using a cluster of 148 atoms, the largest cluster used to date, the cluster size is still too small for the cluster results on Ni(001) to converge with those of the slab method. Ideas to improve the perturbation expansion cluster method are discussed.
Persistent Identifierhttp://hdl.handle.net/10722/43231
ISSN
2001 Impact Factor: 3.07
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWu, Hen_HK
dc.contributor.authorNg, CYen_HK
dc.contributor.authorChu, TPen_HK
dc.contributor.authorTong, SYen_HK
dc.date.accessioned2007-03-23T04:41:48Z-
dc.date.available2007-03-23T04:41:48Z-
dc.date.issued1998en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 1998, v. 57 n. 24, p. 15476-15486en_HK
dc.identifier.issn0163-1829en_HK
dc.identifier.urihttp://hdl.handle.net/10722/43231-
dc.description.abstractWe have compared multiple-scattering results of angle-resolved photoelectron diffraction spectra between the exact slab method and the separable propagator perturbation cluster method. In the slab method, the source wave and multiple scattering within strongly scattering layers are expanded in spherical waves while the scattering among different layers is expressed in plane waves. The transformation between spherical waves and plane waves is done exactly. The plane waves are then matched across the solid-vacuum interface to a single outgoing plane wave in the detector's direction. The slab is infinitely extended parallel to the surface. Normal to the surface, enough layers are included to ensure convergence of the calculated intensity. The separable propagator perturbation approach uses two approximations; (i) A separable representation of the Green's-function propagator and (ii) a perturbation expansion of multiple-scattering terms. The cluster size is finite, typically containing 50 atoms or less. Results of this study show that using a cluster of 148 atoms, the largest cluster used to date, the cluster size is still too small for the cluster results on Ni(001) to converge with those of the slab method. Ideas to improve the perturbation expansion cluster method are discussed.en_HK
dc.format.extent242072 bytes-
dc.format.extent29184 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.rightsPhysical Review B (Condensed Matter). Copyright © American Physical Society.en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysicsen_HK
dc.titleMethods in angle-resolved photoelectron diffraction: Slab method versus separable propagator cluster approachen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0163-1829&volume=57&issue=24&spage=15476&epage=15486&date=1998&atitle=Methods+in+angle-resolved+photoelectron+diffraction:+Slab+method+versus+separable+propagator+cluster+approachen_HK
dc.identifier.emailWu, H: hswu@hkucc.hku.hken_HK
dc.identifier.emailNg, CY: stephen_ng@hku.hken_HK
dc.identifier.authorityWu, H=rp00813en_HK
dc.identifier.authorityNg, CY=rp01706en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1103/PhysRevB.57.15476en_HK
dc.identifier.scopuseid_2-s2.0-0001176186en_HK
dc.identifier.hkuros32843-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001176186&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume57en_HK
dc.identifier.issue24en_HK
dc.identifier.spage15476en_HK
dc.identifier.epage15486en_HK
dc.identifier.isiWOS:000074643000063-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWu, H=7405584367en_HK
dc.identifier.scopusauthoridNg, CY=24830903500en_HK
dc.identifier.scopusauthoridChu, TP=7401775693en_HK
dc.identifier.scopusauthoridTong, SY=8725237900en_HK

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