相关论文: Exchange parameters in Fe-based molecular magnets

First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

We unify the method of exchange perturbation theory for multicenter systems. For the case of exchange degeneracy in the total spin of the system we give a secular equation that is more compact and convenient for calculations than those…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on…

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…

Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical…

The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…

We study the influence of ferromagnetic nonlocal exchange on correlated electrons in terms of a $SU(2)$-Hubbard-Heisenberg model and address the interplay of on-site interaction induced local moment formation and the competition of…

The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory…

We study the magnetic damping in the simplest of synthetic antiferromagnets, i.e. antiferromagnetically exchange-coupled spin valves in which applied magnetic fields tune the magnetic configuration to become noncollinear. We formulate the…

We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…

We present the \emph{ab initio} calculation of the electronic structure and magnetic properties of Bi$_2$Fe$_4$O$_9$. This compound crystallizes in the orthorhombic crystal structure with the Fe$^{3+}$ ions forming the Cairo pentagonal…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

We report measurements and analysis of the magnetic critical phenomena in a single crystal of La${_{0.875}}$Sr${_{0.125}}$MnO${_3}$. The critical exponents associated with the ferromagnetic transition have been determined from ac…

In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…

Using density functional theory (DFT), we calculate the magnetic short-ranged exchange forces between a magnetic tip and an adatom adsorbed on the antiferromagnetic Mn monolayer on the W(110) surface [Mn/W(110)]. These exchange forces can…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…

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 =…