Related papers: Quantitative theory of magnetic interactions in so…
In magnetic multilayer systems, a large spin-orbit coupling at the interface between heavy metals and ferromagnets can lead to intriguing phenomena such as the perpendicular magnetic anisotropy, the spin Hall effect, the Rashba effect, and…
Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of merit for magnetocaloric performance.…
Magnon band structures in altermagnets are characterized by an energy splitting of modes with opposite chirality, even in the absence of applied external fields and relativistic effects, due to an anisotropy in the Heisenberg exchange…
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…
This work investigates the energy storage properties of quantum spin chains in the context of quantum batteries by introducing Heisenberg spin network models organized into different configurations, open, closed, supercube geometries, and c…
We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
The ability to control magnetic interactions at the nanoscale is crucial for the development of next-generation spintronic devices and functional magnetic materials. In this work, we investigate theoretically, by means of many-body…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
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…
We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu$_{2}$(BO$_{3}$)$_{2}$. Based on the hopping integrals and Coulomb interactions…
According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
The method for calculating the isotropic exchange interactions in the paramagnetic phase is proposed. It is based on the mapping of the high-temperature expansion of the spin-spin correlation function calculated for the Heisenberg model…
The physics of quantum dots is succinctly depicted by the {\it Universal Hamiltonian}, where only zero mode interactions are included. In the case where the latter involve charging and isotropic spin-exchange terms, this would lead to a…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary…
High resolution inelastic neutron scattering reveals that the elementary magnetic excitations in multiferroic MnWO4 consist of low energy dispersive electromagnons in addition to the well-known spin-wave excitations. The latter can well be…
In the ongoing research on two-dimensional (2D) ferromagnetic materials with strong intrinsic Dzyaloshinskii--Moriya interaction (DMI), most efforts have focused on doping, Janus engineering, or heterostructure formation to break inversion…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…