Issue 5, 2023

Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) adsorption system: a preliminary exploration based on first-principles calculations

Abstract

The magnetic interactions between the spin-polarized scanning tunnelling microscopy (SP-STM) tip and the localized spin impurities lead to various forms of the Kondo effect. Although these intriguing phenomena enrich Kondo physics, detailed theoretical simulations and explanations are still lacking due to the rather complex formation mechanisms. Here, by combining density functional theory (DFT), complete active space self-consistent field (CASSCF) theory, and hierarchical equations of motion (HEOM) methods, we perform first-principles-based simulation to elaborate the regulation process of the magnetic Co-tip on the spin state and transport behaviour of FeOEP/Pb(111) system. Compared with the non-magnetic tip, the stronger interaction between the magnetic tip and FeOEP molecule results in a more drastic deformation of the molecular structure with more electron transfer from the local environment to Fe-3d orbitals. The magnetic anisotropy of FeOEP changes very drastically from positive values in the tunnelling region to negative values in the contact region. The ferromagnetic electron correlation between the magnetic tip and the molecule induces an asymmetric Kondo line-shape near the Fermi level. This work highlights that the DFT + CASSCF + HEOM approach can not only predict complex quantum phenomena and explain underlying physical mechanisms, but also facilitate the design of more fascinating quantum control experiments.

Graphical abstract: Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) adsorption system: a preliminary exploration based on first-principles calculations

Supplementary files

Article information

Article type
Paper
Submitted
10 Aug 2022
Accepted
21 Dec 2022
First published
21 Dec 2022

Nanoscale, 2023,15, 2369-2376

Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) adsorption system: a preliminary exploration based on first-principles calculations

X. Wang, Q. Zhuang, P. Wu, L. Liu, F. Wang, X. Zhang, X. Li and X. Zheng, Nanoscale, 2023, 15, 2369 DOI: 10.1039/D2NR04379C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements