First-principles description of atomic gold chains on Ge(001)

Handle URI:
http://hdl.handle.net/10754/315795
Title:
First-principles description of atomic gold chains on Ge(001)
Authors:
López-Moreno, S.; Muñoz, A.; Romero, A. H.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We have performed density-functional theory calculations, including the spin-orbit correction, to investigate atomic gold chains on Ge(001). A set of 26 possible configurations of the Au/Ge(001) system with c(4×2) and c(8×2) symmetries is studied. Our data show that the c(4×2) order results in the lowest energy, which is not in direct agreement with recent experiments. Using total-energy calculations, we are able to explain these differences. We address the electronic band structure and apply the Tersoff-Hamann approach to correlate our data to scanning-tunneling microscopy (STM). We obtain two highly competitive structures of the atomic Au chains for which we report simulated STM images in order to clarify the composition of the experimental Au/Ge(001) surface.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
López-Moreno S, Romero AH, Muñoz A, Schwingenschlögl U (2010) First-principles description of atomic gold chains on Ge(001). Phys Rev B 81. doi:10.1103/PhysRevB.81.041415.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
25-Jan-2010
DOI:
10.1103/PhysRevB.81.041415
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.81.041415
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorLópez-Moreno, S.en
dc.contributor.authorMuñoz, A.en
dc.contributor.authorRomero, A. H.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:13:11Z-
dc.date.available2014-04-13T14:13:11Z-
dc.date.issued2010-01-25en
dc.identifier.citationLópez-Moreno S, Romero AH, Muñoz A, Schwingenschlögl U (2010) First-principles description of atomic gold chains on Ge(001). Phys Rev B 81. doi:10.1103/PhysRevB.81.041415.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.81.041415en
dc.identifier.urihttp://hdl.handle.net/10754/315795en
dc.description.abstractWe have performed density-functional theory calculations, including the spin-orbit correction, to investigate atomic gold chains on Ge(001). A set of 26 possible configurations of the Au/Ge(001) system with c(4×2) and c(8×2) symmetries is studied. Our data show that the c(4×2) order results in the lowest energy, which is not in direct agreement with recent experiments. Using total-energy calculations, we are able to explain these differences. We address the electronic band structure and apply the Tersoff-Hamann approach to correlate our data to scanning-tunneling microscopy (STM). We obtain two highly competitive structures of the atomic Au chains for which we report simulated STM images in order to clarify the composition of the experimental Au/Ge(001) surface.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.81.041415en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleFirst-principles description of atomic gold chains on Ge(001)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionCINVESTAV-Queretaro, Libramiento Norponiente No. 2000, Real de Juriquilla, 76230 Queretaro, Mexicoen
dc.contributor.institutionMALTA Consolider Team, Departamento de Física Fundamental II, Universidad de la Laguna, La Laguna 38205, Tenerife, Spainen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSchwingenschlögl, Udoen
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