Related papers: Probing Magnetism in Self-Assembled Organometallic…
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of…
Kondo effect originates from antiferromagnetic (AFM) s-d coupling between magnetic impurity and the conduction electron, while it will be totally quenched in ferromagnetic (FM) regime due to malfunction of spin-flip. We investigate the…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
Binary kagome compounds TmXn (T = Mn, Fe, Co; X = Sn, Ge; m:n = 3:1, 3:2, 1:1) have garnered recent interest owing to the presence of both topological band crossings and flat bands arising from the geometry of the metal-site kagome lattice.…
Advances in molecular spintronics rely on the in-depth characterization of the molecular building blocks in terms of their electronic and, more importantly, magnetic properties. For this purpose, inert substrates that interact only weakly…
Fermionic atoms in an optical superlattice can realize a very peculiar Anderson lattice model in which impurities interact with each other through a discretized set of delocalized levels. We investigate the interplay between Kondo effect…
Iron, cobalt and nickel are archetypal ferromagnetic metals. In bulk, electronic conduction in these materials takes place mainly through the $s$ and $p$ electrons, whereas the magnetic moments are mostly in the narrow $d$-electron bands,…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
The enhanced spin Hall effect in Au metal due to the resonant skew scattering is studied with first-principles band structure calculations. Especially the gigantic spin Hall angle $\gamma_S \cong 0.1$ observed recently (T.Seki et al.,…
The conductance profiles of magnetic transition metal atoms, such as Fe, Co and Mn, deposited on surfaces and probed by a scanning tunneling microscope (STM), provide detailed information on the magnetic excitations of such nano-magnets. In…
The state of the art ab initio calculations reveal the effect of a scanning tunnelling microscopy tip on magnetic properties and conductance of a benzene-adatom sandwich on Cu(001). We concentrate on a benzene-Co system interacting with a…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Kondo resonances in molecular adsorbates are an important building block for applications in the field of molecular spintronics. Here, we introduce the novel concept of using frontier orbital degeneracy for tailoring the magnetic state,…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
By substituting S into single-layer FeSe/SrTiO3, chemical pressure is applied to tune its paramagnetic state that is modeled as an incoherent superposition of spin-spiral states. The resulting electronic bands resemble an ordered…
The single molecule magnet (SMM) bis(phthalocyaninato)terbium (III) (TbPc$_2$) has attracted steady research attention as an exemplar system for realizing molecule-based spin electronics. In this paper, we report on the spontaneous…
The recently discovered giant magnetic anisotropy of single magnetic Co atoms raises the hope of magnetic storage in small clusters. We present a joint experimental and theoretical study of the magnetic anisotropy and the spin dynamics of…
Magnetic materials are usually divided into two classes: those with localised magnetic moments, and those with itinerant charge carriers. We present a comprehensive experimental (spectroscopic ellipsomerty) and theoretical study to…