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Magnetic droplets are nanoscale, non-topological, magnetodynamical solitons that can be nucleated in spin torque nano-oscillators (STNOs) or spin Hall nano-oscillators (SHNOs). All theoretical, numerical, and experimental droplet studies…
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…
The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…
Complex magnetic order arises due to the competition of different interactions between the magnetic moments. Recently, there has been an increased interest in such states not only to unravel the fundamental physics involved, but also with…
We investigate magnetic, charge and transport properties of hexagonal graphene nanoflakes (GNFs) connected to two metallic leads by using the functional renormalization group (fRG) method. The interplay between the on-site and long-range…
In nanocontacts between normal and ferromagnetic metals (N--F) abrupt changes of the order of 1% are detected in differential resistance, dV/dI(V), versus bias voltage, V, on achieving of high current densities, ~10^9 A/cm^2. These features…
We study the interaction between heterogeneously charged surfaces in an electrolyte solution by employing classical Density Functional Theory (cDFT) and Monte Carlo simulations. We observe a consistent behavior between cDFT and Monte Carlo…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
Cylindrical magnetic nanowires have been proposed as a means of storing and processing information in a 3D medium, based on the motion of domain walls~(DWs). Introducing short chemical modulations in such wires would allow for reliable…
The response in capacitance to low external magnetic fields (up to 0.1 T) of suspensions of spherical magnetic nanoparticles, single-wall carbon nanotubes (SWCNT), SWCNT functionalized with carboxyl group (SWCNT-COOH) and SWCNT…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The manipulation of geometrically constrained magnetic domain walls (DWs) in nanoscale magnetic strips has attracted much interest recently, with proposals for prospective memory and logic devices. Here we propose to use the high…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…
The interplay of magnetic interactions in chiral multilayer films gives rise to nanoscale topological spin textures, which form attractive elements for next-generation computing. Quantifying these interactions requires several specialized,…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
The structural and interfacial properties of a nanoscopic liquid drops are assessed by means of mechanical, thermodynamical, and statistical mechanical approaches that are discussed in detail, including original developments at both the…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
Magnetic nanoparticles (MNPs) have been proposed as an ultimate solution for diverse applications including nanomedicine and logic devices over decades. However, none has emerged revolutionary because realizing their magnetization response…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…