Related papers: Exchange parameters in Fe-based molecular magnets

The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…

Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…

First-order field-induced spin reorientation transitions in multisublattice intermetallic compounds are considered within an anisotropic Heisenberg model. Unlike previous works, only leading-order anisotropy constants of the sublattices are…

We study the interacting Fermi-Hubbard model in two spatial dimensions with synthetic gauge coupling of the spin orbit Rashba type, at half-filling. Using real space mean field theory, we numerically determine the phase as a function of the…

We report on a comprehensive characterization of the newly synthesized Cu$^{2+}$-based molecular magnet [Cu(pz)$_2$(2-HOpy)$_2$](PF$_6$)$_2$ (CuPOF), where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. From a comparison of theoretical…

We consider a new quantum gate mechanism based on electron spins in coupled semiconductor quantum dots. Such gates provide a general source of spin entanglement and can be used for quantum computers. We determine the exchange coupling J in…

We use first principles density functional theory to calculate electronic and magnetic properties of TiF3 using the full potential linearized augmented plane wave method. The LDA approximation predicts a fully saturated ferromagnetic metal…

The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+$U$) included. We show that the inclusion of Coulomb…

Question about the appearance of different magnetic structures in the family of compounds La1-xCaxMnO3,is investigated theoretically. It is supposed that the whole series has GdFeO3 structure type. The problem is considered at absolute zero…

Pulsed-field magnetization experiments (fields $B$ of up to 85 T and temperatures $T$ down to 0.4 K) are reported on nine organic Cu-based two-dimensional (2D) Heisenberg magnets. All compounds show a low-$T$ magnetization that is concave…

We examine the nature of the transition to the antiferromagnetically ordered state in the half-filled three-dimensional Hubbard model using the dual-fermion multiscale approach. Consistent with analytics, in the weak-coupling regime we find…

We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF$_4$(H$_2$O)$_6\cdot$H$_2$O, in which the dimer unit is composed of two different $S = 1/2$ species, Cu(II) and V(IV). An applied magnetic field…

The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$…

Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…

Magnetic properties of a tetrahedral "Ni_4" molecule are discussed in terms of the Heisenberg model, with magnetic anisotropy terms included, and on the basis of first-principle calculations within the density functional theory. It is shown…

The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…

We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…

Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…

The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…

We study isotropic antiferromagnetic Heisenberg chains coupled by antiferromagnetic Ising interaction as an effective spin model for the ytterbium aluminum perovskite YbAlO$_3$. Using the density-matrix renormalization group (DMRG) method…