Related papers: Correlation effects in insulating surface nanostru…
We have studied the effect of local Coulomb interactions on the electronic structure of the molecular magnet Mn12-acetate within the LDA+U approach. The account of the on-site repulsion results in a finite energy gap and an integer value of…
We investigate electronic and magnetic structures of the Mn chains supported on the CuN surface using first-principle LSDA and LDA+U calculations. The isotropic exchange integrals and anisotropic Dzyaloshinskii-Moriya interactions between…
The magnetic and non-magnetic ground states of the periodic Anderson model with Coulomb interaction between $f$-electrons on the nearest-neighbour(NN) sites are investigated using a variational method, which gives exact calculation of the…
We study the impact of dynamical correlations on the electronic structure and coherent transport properties of Cu nanocontacts hosting a single magnetic impurity (Ni,Co,Fe) in the contact region. The strong dynamical correlations of the…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
We investigate the effect of the Coulomb interaction, $U_{cf}$, between the conduction and f electrons in the periodic Anderson model using the density-matrix renormalization-group algorithm. We calculate the excitation spectrum of the…
The strong Coulomb correlations effects in the electronic structure of magnetic Co adatom on the Pt(111) surface have been investigated. Using a realistic five d-orbital impurity Anderson model at low temperatures with parameters determined…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
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 electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
In low-temperature anti-ferromagnetic LaMnO$_{3}$, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized gradient approximations in density…
The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+$U$) included. We show that the inclusion of Coulomb…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Heavy-fermion or Kondo lattice materials are considered to be typical strongly correlated systems, for which mean-field approximations have shown that the Coulomb interaction increases the effective mass and narrows the band gap. In this…
We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
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…