Related papers: Exchange parameters in Fe-based molecular magnets
The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…
A new model is proposed for the strong ferromagnetism associated with partially localized orbitals in the Fe16N2 metallic system which draws substantially from models of heavy fermion metals. We demonstrated that an unusual correlation…
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…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
A three-dimensional chiral helimagnet is analyzed using a mean-field (MF) analysis and a classical Monte Carlo (MC) simulation at finite temperatures. We consider a Hamiltonian containing Heisenberg exchange and uni-axial…
We report investigation of ferromagnetic resonance phenomenon in ferromagnetic thin films with essentially non-uniform composition. Epitaxial Pd-Fe thin film with linear distribution of Fe content across the thickness is used as the model…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
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…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
Monolayer Fe$_2$C is expected to possess strong electronic correlations, which can significantly contribute to electronic and magnetic properties. In this work we consider electronic and magnetic properties of MXene Fe$_2$C within the…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
For the first time, the Fe-Fe interactions in the geometrically frustrated antiferromagnetic systems of zinc and cadmium ferrites are determined quantitatively by the first-principles methods of density functional theory. Both the…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…
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 superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of…
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…
We calculate the magnetic interactions between two nearest neighbor substitutional magnetic ions (Co or Mn) in ZnO by means of density functional theory and compare it with the available experimental data. Using the local spin density…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…