An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc2 molecule on a gold substrate

Ivan I. Vrubel, Anastasiia A. Pervishko, Heike Herper, Barbara Brena, Olle Eriksson, Dmitry Yudin

    Research output: Contribution to journalArticlepeer-review

    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 TbPc2 from an ab initio perspective and compare the obtained results with the existing experimental data.

    Original languageEnglish
    Article number125106
    JournalPhysical Review B
    Volume101
    Issue number12
    DOIs
    Publication statusPublished - 15 Mar 2020

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