Physics – Condensed Matter – Materials Science
Scientific paper
2004-11-10
Phys. Rev. Lett. 94, 056103 (2005)
Physics
Condensed Matter
Materials Science
4 pages, 4 figures
Scientific paper
10.1103/PhysRevLett.94.056103
We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functions of the tip and sample are calculated separately on the same footing, and propagated far from the surface using the vacuum Green's function. This allows to express the Bardeen matrix elements in terms of convolutions, and to obtain the tunneling current at all tip positions and bias voltages in a single calculation. The efficiency of the method opens the door to real time determination of both tip and surface composition and structure, by comparing experiments to simulated images for a variety of precomputed tips. Comparison with the experimental topography and spectra of the Si(111)-(7x7) surface show a much better agreement with Si than with W tips, implying that the metallic tip is terminated by silicon.
Brihuega Ivan
Gómez-Rodríguez José M.
Paz Óscar
Soler Jose M.
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