Related papers: Calculation of Multipolar Exchange Interactions in…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…
A method is derived for calculating the pairing kernel in exchange mediated superconductors including matrix element effects. Various models for the interaction vertex are considered, including spin exchange, orbital exchange, and…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
Monte-Carlo simulations and ground-state calculations have been used to map out the phase diagram of a system of classical spins, on a simple cubic lattice, where nearest-neighbor pairs of spins are coupled via competing antiferromagnetic…
Neutron spectroscopy was applied to study the magnetic interactions of orbitally degenerate Co$^{2+}$ on a host MgO rocksalt lattice where no long range spin or orbital order exists. The paramagnetic nature of the substituted monoxide…
Dipolar interactions are ubiquitous in nature and rule the behavior of a broad range of systems spanning from energy transfer in biological systems to quantum magnetism. Here, we study magnetization-conserving dipolar induced spin-exchange…
With the recent production of polar molecules in the quantum regime, long-range dipolar interactions are expected to facilitate the understanding of strongly interacting many-body quantum systems and to realize lattice spin models for…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
We develop a microscopic theory of multipole interactions and orderings in 5$d^2$ transition metal ion compounds. In a cubic environment, the ground state of 5$d^2$ ions is a non-Kramers $E_g$ doublet, which is nonmagnetic but hosts…
We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
The origin of non-collinear magnetic order in UO$_{2}$ is studied by an ab initio dynamical-mean-field-theory framework in conjunction with a linear-response approach for evaluating inter-site superexchange interactions between U 5$f^{2}$…
Superexchange calculation is performed for multi-orbital band models with broken inversion symmetry. Orbital-changing hopping terms allowed by the symmetry breaking electric field lead to a new kind of orbital exchange term closely…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…
A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…
Using ab initio wave-function-based calculations, we provide valuable insights with regard to the magnetic exchange in 5$d$ and 4$d$ oxides with face-sharing ligand octahedra, BaIrO$_3$ and BaRhO$_3$. Surprisingly strong antiferromagnetic…