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

The spin-1/2 Heisenberg model is formulated in terms of a mean-field approximation (MFA) by using the matrix forms of spin operators $\hat{S}_x,\hat{S}_y$ and $\hat{S}_z$ in three-dimensions. The considered Hamiltonian consists of bilinear…

The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

We have studied the effect of local Coulomb interactions on the electronic structure of the molecular magnet Mn12-acetate within the LDA+U approach. The account of the on-site repulsion results in a finite energy gap and an integer value of…

Motivated by a recent experimental observation of a complex magnetic structure [Takada et al. 2013 J. Magn. Magn. Mater. 329 95] we present a theoretical study of the magnetic structure of an Fe monolayer deposited on Rh(001). We use a…

We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

The competition between Kondo screening and indirect magnetic exchange is studied for a system with geometrical frustration using dynamical mean-field theory (DMFT). We systematically scan the weak- to strong-coupling regime of the periodic…

We calculated the structural, electronic and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy are…

This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…

The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…

We propose a novel mechanism for exchange-induced exciton-magnon absorptions via hopping between two antiferromagnetically coupled sites and a simultaneous magnetic dipole transition to an excited orbital state. The obtained selection rules…

Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are…

The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…

An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in realizing the QAHE in these systems is the spontaneous…

We have analyzed the magnetic interactions of a five orbital model for iron superconductors treated both within Hartree-Fock and Heisenberg approximations. We have found that the exchange constants depend non-trivially on the Fe-As-Fe angle…

The nature of the exchange coupling variation in an antiferromagnetic spin-1/2 system can be used to tailor its ground-state properties. In particular, dimerized Heisenberg rings containing domain walls have localized states which can serve…

The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…