First-principles calculation of scattering potentials of Si-Ge and Sn-Ge dimers on Ge(001) surfaces

TL;DR

This paper uses first-principles calculations to analyze how Si-Ge and Sn-Ge dimers on Ge(001) surfaces affect electron scattering, matching experimental observations and revealing how electronegativity influences scattering potential nature.

Contribution

It provides a detailed first-principles analysis of defect scattering potentials on Ge(001) surfaces, linking atomic properties to scattering behavior.

Findings

Standing wave period and phase shift match experiments

Scattering potential varies from barrier to well based on electronegativity

Theoretical results agree with scanning tunneling spectroscopy data

Abstract

The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the differential conductance measured by scanning tunneling spectroscopy. The period of the standing wave and its phase shift agree with those in the experiment. It is found that the scattering potential becomes a barrier when the electronegativity of the upper atom of the dimer is larger than that of the lower atom, while it acts as a well in the opposite case.