Related papers: Renormalized spectral function for Co adatom on th…
We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111)…
We propose an orbital-selective model for the transport and magnetic properties of the individual Co impurity deposited on the Pt(111). Using the combination of the Anderson-type Hamiltonian and the Kubo's linear response theory we show…
We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations for the Co adatom on the top of Cu(001) surface. For the Co atom $d$-shell occupation $n_d \approx$ 8, a singlet…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
We study Kondo physics of a spin-$\frac{1}{2}$ impurity in electronic matter with strong spin-orbit interaction, which can be realized by depositing magnetic adatoms on the surface of a three-dimensional topological insulator. We show that…
The orbital magnetic moment of a Co adatom on a Pt(111) surface is calculated in good agreement with experimental data making use of the LSDA+U method. It is shown that both electron correlation induced orbital polarization and structural…
The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity…
Using a numerically exact first-principles many-body approach, we revisit the "prototypical" Kondo case of a cobalt impurity on copper. Even though this is considered a well understood example of the Kondo effect, we reveal an unexpectedly…
We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We study how the Kondo effect is affected by the Coulomb interaction between conduction electrons on the basis of a simplified model. The single impurity Anderson model is extended to include the Coulomb interaction on the nearest-neighbour…
We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of…
The interplay of spin-orbit interactions and Coulomb correlations has become a hot topic in condensed matter theory. Here, we review recent advances in dynamical mean-field theory-based electronic structure calculations for iridates and…
In terms of the state-of-the-art first principle computational methods combined with the numerical renormalization group technique the spectroscopic properties of Co adatoms deposited on silicene are analyzed. By establishing an effective…
The electron and hole states in a CdTe quantum dot containing a single magnetic impurity in an external magnetic field are investigated, using the multiband approximation which includes the heavy hole-light hole coupling effects. The…
The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it…
We analyze the Kondo effect of a magnetic impurity attached to an ultrasmall metallic wire using the density matrix renormalization group. The spatial spin correlation function and the impurity spectral density are computed for system sizes…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
By transforming from the pure-spin-orbital ($t_{\rm 2g}$) basis to the spin-orbital entangled pseudo-spin-orbital basis, the pseudo-spin rotation symmetry of the different Coulomb interaction terms is investigated under SU(2) transformation…
Single cobalt atoms on the (111) surfaces of noble metals were for a long time considered prototypical systems for the Kondo effect in scanning tunneling microscopy experiments. Yet, recent first-principle calculations suggest that the…