First-Principles Interpretation of Scanning Tunneling Microscopy Applied to Transition-Metal Surfaces: Buried CuIr/Cu(001) Surface Alloys

Abstract

For the example of scanning tunneling microscopy (STM) experiments, carried out for Ir impurities and chains buried in the sub-surface layer of Cu(001), we represent the present status of analyzing STM experiments of transition-metal surfaces using first-principles calculations based on the density functional theory to describe the electronic structure of the sample, in combination with the model of Tersoff and Hamann to evaluate the tunneling current between tip and sample. We show that transition-metal defect structures below the Cu(001) surface can be detected by STM and the detection should not be restricted to Ir defects nor to the sub-surface layer.

Theory of Scanning Tunneling Microscopy

“…It is not a surprise if after 20 years from its inventions, several books and reviews were dedicated to this technique, to cite a few see Refs. [36,37,38,39,40,41,42,43]. The goal of this lecture is to review the basics behind the theory accompanying the experiment which could be of interest for readers aiming to work in this field or for those who want to reassess some of the fundamental concepts.…”

Probing the magnetism of nanostructures buried in metallic surfaces and their possible utilization

“…The former used a more local mapping of the surface combined with an extensive theoretical (first‐principles calculations) support. Following those “proof of principle” experiments several studies have been undertaken to further explore the possibility both experimentally and theoretically 7–11 and their findings have been extensively utilized in a subsequent series of studies aimed at determination of electronic structure and position of subsurface impurities 12, 13 and at studying buried interfaces and lattices 14.…”