Scanning tunneling microscopy current from localized basis orbital density functional theory

Abstract

We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave functions far away from the atoms, we propagate the wave functions, using the total DFT potential. From the propagated wave functions, the Bardeen's perturbative approach provides the tunneling current. To illustrate the method we investigate carbon monoxide adsorbed on a Cu(111) surface and recover the depression/protrusion observed experimentally with normal/CO-functionalized STM tips. The theory furthermore allows us to discuss the significance of $s$- and $p$-wave tips.

arXiv comment8 pages, 7 figures

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Cited by in corpus (5)

• Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy and density functional theory
• Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
• Atomic Force Extrema Induced by the Bending of a CO-Functionalized Probe
• Scanning tunneling microscopy using CO-terminated probes with tilted and straight geometries
• STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis