An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc$_2$ molecule on a gold substrate

TL;DR

This paper provides an ab initio analysis of the electrically tunable Kondo resonance in TbPc₂ molecules on gold, linking theoretical insights with experimental observations in molecular spintronics.

Contribution

It offers a detailed ab initio study of the voltage-controlled Kondo effect in TbPc₂, advancing understanding of molecular spintronic device mechanisms.

Findings

Reversible ligand position change via external voltage affects Kondo resonance.

Theoretical results align with experimental data on Kondo tuning.

Insights into molecular spintronics device control mechanisms.

Abstract

With recent advances in the areas of nanostructure fabrication and molecular spintronics the idea of using single molecule magnets as building blocks for the next generation electronic devices becomes viable. A particular example represents a metal-organic complex in which organic ligands surround a rare-earth element or transition metal. Recently, it was explicitly shown that the relative position of the ligands with respect to each other can be reversibly changed by the external voltage without any need of the chemical modification of the sample. This opens a way of the electrical tuning of the Kondo effect in such metal-organic complexes. In this work, we present a detailed and systematic analysis of this effect in TbPc$_2$ from an ab initio perspective and compare the obtained results with the existing experimental data.