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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 present a novel approximation for two interacting magnetic impurities immersed into a noninteracting metallic host. The scheme is based on direct perturbation theory in the hybridization between the impurity and band electrons. This…
In materials with strong local Coulomb interactions, simple defects such as atomic substitutions strongly affect both macroscopic and local properties of the system. A nonmagnetic impurity, for instance, is seen to induce magnetism nearby.…
We study by NRG the spectral properties of a two-orbital Anderson impurity model in the presence of an exchange splitting which follows either regular or inverted Hund's rules. The phase diagram contains a non-Fermi liquid fixed point…
We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean field…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
Recent interesting experiments used scanning tunneling microscopy to study systems involving Kondo impurities in quantum corrals assembled on Cu or noble metal surfaces. The solution of the two-dimensional one-particle Schrodinger equation…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The accurate ab-initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab-initio description of strongly correlated…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
Effects of randomness have supplied fundamental problems in condensed matter physics and localization due to interference of quantum mechanical electrons are well studied as the Anderson localization. Although we have well established…
We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that…
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
The Anderson metal-insulator transition (MIT) is central to our understanding of the quantum mechanical nature of disordered materials. Despite extensive efforts by theory and experiment, there is still no agreement on the value of the…