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We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra--atomic magnetization. The LDA+U method is used and its…
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
The electronic structures of Mn-doped zincblende GaAs and wurtzite GaN are calculated using both standard local-density functional theory (LSDA), and a novel pseudopotential self-interaction-corrected approach (pseudo-SIC), able to account…
This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
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,…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
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…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule electronics and then move on to focus on some…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
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…
Kondo systems are usually described by the interaction of strong correlation induced local moment with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
Electronic correlations could have significant impact on the material properties. They are typically pronounced for localized orbitals and enhanced in low-dimensional systems, so two-dimensional (2D) transition metal compounds could be a…
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…