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STM contrast of a CO dimer on a Cu(111) surface: a wave-function analysis
Linnéuniversitetet, Fakulteten för teknik (FTK), Institutionen för fysik och elektroteknik (IFE). (Condensed Matter Physics)ORCID-id: 0000-0003-2659-4161
Linnéuniversitetet, Fakulteten för teknik (FTK), Institutionen för fysik och elektroteknik (IFE). (Condensed Matter Physics)
2017 (engelsk)Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, nr 505301Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

sted, utgiver, år, opplag, sider
Institute of Physics Publishing (IOPP), 2017. Vol. 29, nr 505301
HSV kategori
Forskningsprogram
Fysik, Kondenserade materians fysik
Identifikatorer
URN: urn:nbn:se:lnu:diva-69702DOI: 10.1088/1361-648X/aa986dISI: 000415837600001PubMedID: 29105647Scopus ID: 2-s2.0-85037693846OAI: oai:DiVA.org:lnu-69702DiVA, id: diva2:1172819
Tilgjengelig fra: 2018-01-10 Laget: 2018-01-10 Sist oppdatert: 2019-09-06bibliografisk kontrollert

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