Related papers: Magnetic Behavior of Superatom-Fullerene Assemblie…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
Anisotropic superexchange interaction is one of the most important interactions in realizing exotic quantum magnetism, which is traditionally regarded to originate from magnetic ions and has no relation with the nonmagnetic ions. In our…
We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…
The influence of the spin-orbit coupling on the magnetic structure of deposited transition metal nanostructure systems has been studied by fully relativistic electronic structure calculations. The interplay of exchange coupling and magnetic…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…
Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…
Materials with strong spin-orbit interactions are presently a main target in the search for systems with novel magnetic properties. Magnetic anisotropies can be very large in such compounds, ranging from strongly frustrated Kitaev exchange…
We investigate the far-from-equilibrium nature of magnetic anisotropy and exchange interactions between molecular magnets embedded in a tunnel junction. By mapping to an effective spin model, these magnetic interactions can be divided into…
By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…
We have investigated magnetoelectric coupling in the single-molecule magnet $\mathrm{Mn}_{4}\mathrm{Te}_{4}(\mathrm{P}\mathrm{Et}_{3})_{4}$ with tetrahedral spin frustration. Our density functional studies found that an electric dipole…
Motivated by recent synthetic and theoretical progress we consider magnetism in crystals of multi-nuclear organometallic complexes. We calculate the Heisenberg symmetric exchange and the Dzyaloshinskii-Moriya antisymmetric exchange. We show…
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…
Few examples of magnetic systems displaying a transition to pure dipolar magnetic order are known to date, and single-molecule magnets can provide an interesting example. The molecular cluster spins and thus their dipolar interaction energy…
In 3d-electron magnetic systems, the magnetic structures that transform each other by spin rotation have very close degenerate energies due to small spin-orbit coupling and can be easily controlled by chemical substitution and external…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
We combine the anisotropy of magnetic interactions and the point symmetry of finite solids in the study of dipolar clusters as new basic units for multiferroics metamaterials. The hamiltonian of magnetic dipoles with an easy axis at the…
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…
One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground…
An attractive feature of magnetic adatoms and molecules for nanoscale applications is their superparamagnetism, the preferred alignment of their spin along an easy axis preventing undesired spin reversal. The underlying magnetic anisotropy…
We demonstrate that the magnetization in magnetic semiconductors exhibits nutational motion when subjected to an external magnetic field. This behavior originates from the splitting of the conduction-electron band which induces anisotropic,…