Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 29, Issue 50, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aa986d
Keywords
scanning tunneling microscopy; computer models; wave-function analysis
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Funding
- Swedish Research Council [621-2010-3762]
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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(111) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.
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