First-principles Green's-function method for surface calculations

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Smidstrup, Søren
dc.contributor.author Stradi, Daniele
dc.contributor.author Wellendorff, Jess
dc.contributor.author Khomyakov, Petr A.
dc.contributor.author Vej-Hansen, Ulrik G.
dc.contributor.author Lee, Maeng Eun
dc.contributor.author Ghosh, Tushar
dc.contributor.author Jónsson, Elvar
dc.contributor.author Jónsson, Hannes
dc.contributor.author Stokbro, Kurt
dc.date.accessioned 2018-11-09T13:06:38Z
dc.date.available 2018-11-09T13:06:38Z
dc.date.issued 2017-11-30
dc.identifier.citation Smidstrup , S , Stradi , D , Wellendorff , J , Khomyakov , P A , Vej-Hansen , U G , Lee , M E , Ghosh , T , Jónsson , E , Jónsson , H & Stokbro , K 2017 , ' First-principles Green's-function method for surface calculations : A pseudopotential localized basis set approach ' Physical Review B , vol 96 , no. 19 , 195309 , pp. 1-17 . DOI: 10.1103/PhysRevB.96.195309 en
dc.identifier.issn 2469-9950
dc.identifier.issn 2469-9969
dc.identifier.other PURE UUID: 785b192b-c2d8-4c73-b7c8-c7b45c7ecc98
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/firstprinciples-greensfunction-method-for-surface-calculations(785b192b-c2d8-4c73-b7c8-c7b45c7ecc98).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85038852992&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/29253440/PhysRevB.96.195309_1.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/34619
dc.description.abstract We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach. en
dc.format.extent 1-17
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 96, issue 19 en
dc.rights openAccess en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other Condensed Matter Physics en
dc.subject.other 114 Physical sciences en
dc.title First-principles Green's-function method for surface calculations en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department QuantumWise A/S
dc.contributor.department Department of Applied Physics
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword Condensed Matter Physics
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201811095660
dc.identifier.doi 10.1103/PhysRevB.96.195309
dc.type.version publishedVersion


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