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

Magnetic interactions between the spin-polarized scanning tunneling microscopy (SP-STM) tip and localized spin impurities lead to various forms of the Kondo effect. Although these intriguing phenomena enrich Kondo physics, detailed...

Differences in Kondo Splitting of Surface Quantum Systems Induced by Two Distinct Magnetic Tips: A Joint Method of DFT and HEOM

“…Theoretical simulations explored the regulation of the local quantum states in FeOEP/Pb(111) adsorption regime employing both nonmagnetic Pb tip 40 and magnetic Co tip. 41 As documented in the experimental study, 42 the evolution of magnetic anisotropy induced by the Pb tip was perfectly replicated. Furthermore, the approach precisely predicted and elucidated the asymmetrical suppression of the Kondo resonance induced by the ferromagnetic electron correlations.…”

“…A cotunneling mechanism was proposed to analyze the physical basis behind the asymmetry properties in Kondo splitting. Theoretical simulations explored the regulation of the local quantum states in FeOEP/Pb(111) adsorption regime employing both nonmagnetic Pb tip and magnetic Co tip . As documented in the experimental study, the evolution of magnetic anisotropy induced by the Pb tip was perfectly replicated.…”

“…The interactions between the electrode and impurity orbitals are characterized by the spin-polarized hybridization function, expressed as Γ a iσ (ε) = Δ a iσ × W i 2 / [(ε – Ω i ) 2 + W i 2 ]. The symbol Δ a iσ denotes the coupling between the electrodes and the impurities, determinable from the Kohn–Sham Green’s function in DFT calculations. , When the coupling strength between the iron atom and the tip is assessed, it is necessary to remove the substrate. Similarly, the tip should be removed when estimate the coupling strength of the iron atom to the surface.…”

Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface

“…Although isolated polynuclear magnetic molecules have been extensively studied through sophisticated wave function based methods (WFT), [36][37][38][39][40] this is no longer possible once they are deposited on a substrate due to the extensive size of the systems. In this sense, we employed Density Functional Theory (DFT) based methods, widely used to determine the magnetic properties of metallic complexes interacting with different substrates, [41][42][43][44][45][46] and even their transport properties in single molecule junctions architectures. [47][48][49][50][51][52] After a series of rigorous calibration tests, we stablished a DFT-based methodology that allowed us to accurately determine the electronic and magnetic properties of the deposited complex at an affordable computational cost.…”

Unconventional Surface Doping Effect on the Spin State of an Adsorbed Magnetic Molecule

“…In this work, we adopt the previously proposed embedding method ,− to investigate the magnetic anisotropies of FePc@G and FePc@NG and explore the unconventional effect brought about by the N dopant that significantly alters the interactions between FePc and the graphene substrate.…”