Related papers: Screening of magnetic moments in PuAm alloy : LDA+…

Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…

Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…

We have measured X-ray magnetic circular dichroism (XMCD) spectra at the Pu $M_{4,5}$ absorption edges from a newly-prepared high-quality single crystal of the heavy fermion superconductor $^{242}$PuCoGa$_{5}$, exhibiting a critical…

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)…

The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…

We study the spectral density of electrons rho in an interacting quantum dot (QD) with a hybridization lambda to a non-interacting QD, which in turn is coupled to a non-interacting conduction band. The system corresponds to an impurity…

How many magnetic moments periodically arranged on a metallic surface are needed to generate a coherent Kondo lattice behavior? We investigate this fundamental issue within the particle-hole symmetric Kondo lattice model using quantum Monte…

We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron…

[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its consequences on the reactivity of…

We investigate the Kondo effect in two-dimensional disordered electron systems using a finite-temperature quantum Monte Carlo method. Depending on the position of a magnetic impurity, the local moment is screened or unscreened by the spin…

First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…

We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The SHA is obtained to be negative without the local correlation effects. After…

Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…

The Kondo effect, deriving from a local magnetic impurity mediating electron-electron interactions, constitutes a flourishing basis for understanding a large variety of intricate many-body problems. Its experimental implementation in…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

Recently, the importance of the electronic many-body effect in the dark matter (DM) detection has been recognized and a coherent formulation of the DM-electron scattering in terms of the dielectric response of the target material has been…

This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…

We develop a microscopic theory of the single impurity Kondo effect on a metallic surface. We calculate the hybridization energies for the Anderson Hamiltonian of a magnetic impurity interacting with surface and bulk states and show that,…

We investigate the periodic Anderson model with attractive interactions by means of dynamical mean-field theory (DMFT). Using a continuous-time quantum Monte Carlo impurity solver, we study the competition between the superfluid state and…

We study a four band model for iron-based superconductors within local density approximation + dynamical mean field theory (LDA+DMFT). This successfully reproduces the results of models which take As p degrees of freedom explicitly into…