Orbital dependent electron tunneling within the atom superposition approach: Theory and application to W(110)

TL;DR

This paper presents a new orbital-dependent tunneling model within the atom superposition approach, enabling efficient and accurate STM simulations that account for orbital contributions and contrast reversal phenomena on W(110).

Contribution

The authors develop and implement an orbital-dependent tunneling model within the atom superposition framework, improving simulation accuracy and efficiency for STM/STS analyses.

Findings

Atomic contrast reversal depends on bias voltage.

Different tip orbital compositions lead to distinct tunneling behaviors.

The model's STM images agree well with established methods.

Abstract

We introduce an orbital dependent electron tunneling model and implement it within the atom superposition approach for simulating scanning tunneling microscopy (STM) and spectroscopy (STS). Applying our method, we analyze the convergence and the orbital contributions to the tunneling current and the corrugation of constant current STM images above the W(110) surface. In accordance with a previous study [Heinze et al., Phys. Rev. B 58, 16432 (1998)], we find atomic contrast reversal depending on the bias voltage. Additionally, we analyze this effect depending on the tip-sample distance using different tip models, and find two qualitatively different behaviors based on the tip orbital composition. As an explanation, we highlight the role of the real space shape of the orbitals involved in the tunneling. STM images calculated by our model agree well with Tersoff-Hamann and Bardeen results. The computational efficiency of our model is remarkable as the k-point samplings of the surface and tip Brillouin zones do not affect the computation time, in contrast to the Bardeen method.