Related papers: Exchange parameters in Fe-based molecular magnets
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
Magnetisation dynamics in exchange spring magnets have been studied using simulations of the FePt/Fe bilayer system. The FePt hard layer exhibits strong perpendicular magnetocrystalline anisotropy, while the soft (Fe) layer has negligible…
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also…
A spin Hamiltonian, which characterizes interatomic interactions between spin moments, is highly valuable in predicting and comprehending the magnetic properties of materials. A deeper understanding of the microscopic origin of magnetic…
Using a combination of density functional theory (DFT) and spin-wave theory methods, we investigate the magnetic interactions and spin excitations in semiconducting VI$_3$. Exchange parameters of monolayer, bilayer, and bulk forms are…
Ferri-/ferromagnetic exchange coupled composites are promising candidates for bit patterned media because of the ability to control the magnetic properties of the ferrimagnet by its composition. A micromagnetic model for the bilayer system…
Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of…
We have considered the $S=1/2$ antiferromagnetic Heisenberg model in two dimensions, with an additional Ising \nnn interaction. Antiferromagnetic \nnn interactions will lead to frustration, and the system responds with flipping the spins…
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…
Combining material informatics and high-throughput electronic structure calculations offers the possibility of a rapid characterization of complex magnetic materials. Here we demonstrate that datasets of electronic properties calculated at…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…
We analyze the itinerant model for antiferromagnetism, which was developed previously by Plischke, Mattis, Brouers and Mizia. In this model we include both; single-site and two-site electron correlations. Including additionally band…
The magnetization process of the one-dimensional antiferromagnetic Heisenberg model with the Ising-like anisotropic exchange interaction is studied by the exact diagonalization technique. It results in the evidence of the first-order spin…
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…
The ground state, the entropy and the magnetic Gr\"uneisen parameter of the antiferromagnetic spin-1/2 Ising-Heisenberg model on a double sawtooth ladder are rigorously investigated using the classical transfer-matrix technique. The model…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
We report on a study of the electronic and magnetic properties of the triangular antiferromagnetic $\{Cu_3\}$ single-molecule magnet, based on spin density functional theory. Our calculations show that the low-energy magnetic properties are…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…