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Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…
Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to…
Patterned two-dimensional (2D) magnetic nanostructures constitute geometry-engineered spin systems in which exchange, anisotropy, dipolar coupling, and finite-size effects operate on comparable energy scales. Spatial modulation of…
The paper presents a theoretical study of magnetocaloric properties of polyoxovanadate molecular magnet V6 containing 6 vanadium ions carrying quantum spins $S = 1/2$. The characteristic property of such structure is the presence of two…
Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from $ab$ $initio$ calculations based on the crystal structure. However, the…
This is a short review of recent theoretical work on magnetization plateaux in one-dimensional strongly correlated electron systems, i.e. in spin chains, spin ladders or more generally, Hubbard chains and ladders.
In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and…
We report the development of a hybrid numerical / analytical model capable of mapping the spatially-varying distributions of the local ferromagnetic resonance (FMR) frequency and dynamic magnetic susceptibility in a wide class of patterned…
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model to predict molecular magnets (MMs) with magnetic moments that…
This work is devoted to the analysis of orbital patterns and related to them interatomic magnetic interactions in centrosymmetric monoclinic structures of BiMnO$_3$, which have been recently determined experimentally. First, we set up an…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
The discovery of two-dimensional (2D) systems hosting intrinsic long-range magnetic order represents a seminal addition to the rich physical landscape of van der Waals (vdW) materials. CrI3 has emerged as perhaps the most salient example,…
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.…
We introduce the concept of a variational tricomplex, which is applicable both to variational and non-variational gauge systems. Assigning this tricomplex with an appropriate symplectic structure and a Cauchy foliation, we establish a…
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…
Motivated by the rapid experimental progress on the spin-orbit-coupled Mott insulators, we propose and study a generic spin model that describes the interaction between the non-Kramers doublets on a triangular lattice and is relevant for…
We have conducted a comprehensive investigation into the magnetic properties of the chiral multiferroic material CoTeMoO$_6$. In contrast with the previous claim of canted antiferromagnetic order with ferromagnetic components, our…
We have carried out 63,65Cu NMR spectra measurements in magnetic field up to about 15.5 T on single crystal of a multiferroic triangular-lattice antiferromagnet CuCrO2. The measurements were performed for perpendicular and parallel…
A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…
We propose a theoretical approach for calculating effective electric and magnetic properties of composites with field-dependent restructuring of the filler. The theory combines the Bruggeman-Landauer approximation extended to a…