Related papers: Effect of local environment on moment formation in…
We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…
The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investigate theoretically the behaviour of the magnetic moments of…
With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
The local magnetic moments and hyperfine magnetic fields (HFF) in the ordered alloys Fe_{15}Sn and Fe_{15}Si are calculated with the first-principles full-potential linear augmented plane wave (FP LAPW) method. The results are compared with…
We study local moment formation in the presence of superconducting correlations among the f-electrons in the periodic Anderson model. Local moments form if the Coulomb interaction U>U_cr. We find that U_cr is considerably stronger in the…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…
We propose a minimal model describing magnetic behavior of Fe-based superconductors. The key ingredient of the model is a dynamical mixing of quasi-degenerate spin states of Fe2+ ion by intersite electron hoppings, resulting in an effective…
Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides.…
We study the electronic and magnetic properties of monolayer Fe$_3$GeTe$_2$ within the DFT+DMFT approach in the paramagnetic phase. We argue that this compound is sufficiently far from the local magnetic moment limit, demonstrating…
We analyze the criterion for the appearance of magnetic moments in quasicrystals approximants and liquids Al-Mn. In a Hartree-Fock scheme, it is shown that the Stoner criterion (Un_d(E_F) > 1) does not apply to these systems due to the…
We present Hartree-Fock calculations on a simple model to obtain the conditions of formation of local magnetic moments due to loop-currents $L_o$ and spin-loop currents $L_s$ and compare them to the conditions of formation of local…
Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion…
Electronic structure Korringa-Kohn-Rostoker calculations for the $\sigma$-phase in Fe$_{100-x}$V$_x$ were performed in compositional range of its occurance ($\sim 34 \le x \le \sim 65$). Fe and V magnetic moments and hyperfine fields were…
We reanalyze the condition for metallic ferromagnetism in the framework of the tight-binding approximation and investigate the consequences of the inter-site Coulomb interactions using the Hartree-Fock approximation. We first consider a…
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
Based on high-throughput density functional theory calculations, we evaluate the local magnetic moments and M\"ossbauer properties for Fe-based intermetallic compounds and employ machine learning to map the local crystalline environments to…
We report Fe K beta x-ray emission spectroscopy study of local magnetic moments in various iron based superconductors in their paramagnetic phases. Local magnetic moments are found in all samples studied: PrFeAsO, Ba(Fe,Co)2As2, LiFeAs,…
Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep…