Related papers: What is the Shape Effect on the (Hyper)polarizabil…
Four large ring molecules composed by 15 nitrogen-substituted benzene rings, named as "knot-isomers of Moebius cyclacene", i.e. non-Moebius cyclacenes without a knot (0), Moebius cyclacenes with a knot (1), non-Moebius cyclacenes with two…
Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear…
The static polarizability of cylindrical systems is shown to have a strong dependence on a uniform magnetic field applied parallel to the tube axis. This dependence is demonstrated by performing exact numerical diagonalizations of simple…
We investigate magnetism and band structure engineering in Moir\'e superlattice of blue phosphorus ($\beta$-P) and grey arsenene ($\beta$-As) bilayers, using \textit{ab initio} calculations. The electronic states near the valence and…
We study the low-temperature isothermal magnetic hysteresis of cubical and spherical nanoparticles with ferromagnetic (FM) core - antiferromagnetic (AF) shell morphology, in order to elucidate the sensitivity of the exchange bias effect to…
Magnetic nanostructures are often considered as highly functional materials because they exhibit unusual magnetic properties under different external conditions. We study the effect of surface pinning on the core-shell magnetic…
We study the effect of twisting on bilayer graphene. The effect of lattice relaxation is included; we look at the electronic structure, piezo-electric charges and spontaneous polarisation. We show that the electronic structure without…
Nano- and microplastics are a growing threat for the environment, especially in aqueous habitats. For assessing the influence on the ecosystem and possible solution strategies, it is necessary to investigate the fate of microplastics (MP)…
Comparative studies of magnetoelectric susceptibility ($\alpha$), magnetization ($M$), and magnetostriction ($u$) in TbMn$_{2}$O$_{5}$ reveal that the increment of $M$ owing to the field-induced Tb$^{3+}$ spin alignment coins a…
In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. GaAs and GaP bulk…
Bilayer graphene has drawn significant attention due to the opening of a band gap in its low energy electronic spectrum, which offers a promising route to electronic applications. The gap can be either tunable through an external electric…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
We present Monte Carlo simulations of hysteresis loops of a model of a magnetic nanoparticle with a ferromagnetic core and an antiferromegnetic shell with varying values of the core/shell interface exchange coupling which aim to clarify the…
Exchange bias has been studied in a series of La2/3Ca1/3MnO3 / La1/3Ca2/3MnO3 bilayers grown on (001) SrTiO3 substrates by ozone-assisted molecular beam epitaxy. The high crystalline quality of the samples and interfaces has been verified…
By using variational quantum Monte Carlo techniques, we investigate the instauration of stripes (i.e., charge and spin inhomogeneities) in the Hubbard model on the square lattice at hole doping $\delta=1/8$, with both nearest- ($t$) and…
We study the effect of magnetism and perpendicular external electric field strengths on the energy gap of length confined bilayer graphene nanoribbons (or nanoflakes) as a function of ribbon width and length using a \textit{first…
Ionic electro-active polymer (Nafion for example) can be used as sensor or actuator. To this end, a thin film of the water-saturated material is sandwiched between two electrodes. Water saturation causes a quasi-complete dissociation of the…
Magnetic nanostructures revealing exchange bias effect have gained a lot of interest in recent years due to their possible applications in modern devices with various functionalities. In this paper, we present our studies on patterned…
While the stripe phase has been observed not only in monolayer cuprates but also in bilayer cuprates, research on its behavior in bilayer cuprates has been limited. Using constrained path quantum Monte Carlo, we explore the effect of…