Related papers: Exchange parameters of strongly correlated materia…
Exchange coupling parameters $J_{ij}$ in the Heisenberg model are crucial for describing magnetic behavior at the atomic level. In magnetic materials, spin fluctuations can be accompanied by a self-consistent electronic response --…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
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…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…