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The realization of spin based devices is one of the most aspiring goals of spintronics research. Single molecule magnets are an important class of nanoscale magnetic systems with potential to realize different spintronic devices where each…
We report the crystal growth and characterization of a rare-earth-containing material, Dy3.00(1)Pt2Sb4.48(2). This compound possesses a similar structure to the previously reported Y3Pt4Ge6, but lacks two layers of Pt atoms.…
Interest in creating magnetic metamaterials has led to methods for growing superstructures of magnetic nanoparticles. Mesoscopic crystals of maghemite ($\gamma\text{-Fe}_2\text{O}_3$) nanoparticles can be arranged into highly ordered…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
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…
Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe by Co in Fe16N2 with Co/Fe ratio smaller than 1 can greatly improve the magnetic…
Recent advances in nanoscience have raised interest in the minimum bit size required for classical information storage, i.e. for bistability with suppressed quantum tunnelling and energy barriers that exceed ambient temperatures. In the…
We have measured quantum transport through an individual Fe$_4$ single-molecule magnet embedded in a three-terminal device geometry. The characteristic zero-field splittings of adjacent charge states and their magnetic field evolution are…
The electronic structure and magnetism of individual Dy atom adsorbed on the MgO(001) substrate is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model…
Electrical resistivity ($\rho$), magnetoresistance (MR), magnetization, thermopower and Hall effect measurements on the single crystal Gd$_{2}$PdSi$_3$, crystallizing in an AlB$_2$-derived hexagonal structure are reported. The well-defined…
The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that…
Spin resonance of single spin centers bears great potential for chemical structure analysis, quantum sensing and quantum coherent manipulation. Essential for these experiments is the presence of a two-level spin system whose energy…
Magnetocrystalline anisotropy is a fundamental property of magnetic materials that determines the dynamics of magnetic precession, the frequency of spin waves, the thermal stability of magnetic domains, and the efficiency of spintronic…
We review the problem of spin decoherence of magnetic atoms deposited on a surface. Recent breakthroughs in scanning tunnelling microscopy (STM) make it possible to probe the spin dynamics of individual atoms, either isolated or integrated…
The influence of uniaxial single-ion anisotropy -DSz^2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated…
We present a computational study of individual and pairs of substitutional Mn impurities on the (110) surface of GaAs samples based on density functional theory. We focus on the anisotropy properties of these magnetic centers and their…
We have used ab initio density functional theory to compute the magnetic ground states of the surface alloy systems FeAu$_2$/Ru(0001) and MnAu$_2$/Ru(0001). For both systems, we find that the lowest energy magnetic configuration corresponds…
We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of…
Diffusion on surfaces is a fundamental process in surface science, governing nanostructure and film growth, molecular self-assembly, and chemical reactions. Atom motion on non-magnetic surfaces has been studied extensively both…
Mott insulator plateaus in optical lattices are a versatile platform to study spin physics. Using sites occupied by two bosons with an internal degree of freedom, we realize a uniaxial single-ion anisotropy term proportional to $(S^z)^2$,…