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STM contrast of a CO dimer on a Cu(111) surface: a wave-function analysis
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. (Condensed Matter Physics)ORCID iD: 0000-0003-2659-4161
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. (Condensed Matter Physics)
2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 505301Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2017. Vol. 29, no 505301
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-69702DOI: 10.1088/1361-648X/aa986dOAI: oai:DiVA.org:lnu-69702DiVA: diva2:1172819
Available from: 2018-01-10 Created: 2018-01-10 Last updated: 2018-01-18Bibliographically approved

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Gustafsson, AlexanderPaulsson, Magnus

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