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In recent years element doping has been extensively employed to modulate the physicochemical properties of semiconductors. In this work, new Pure ZnO and ZnO-xCdS composite nanofibers synthesized through the electrospinning technique, where…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
The morphology evolution of Si (100) surfaces under 1200 eV Ar+ ion bombardment at normal incidence with and without metal incorporation is presented. The formation of nanodot patterns is observed only when the stationary Fe concentration…
Experimentally, the intermetallic compound Mn$_{4}$FeGe$_{3}$ has been recently shown to exhibit enhanced magnetic properties and spin polarization compared to the Mn$_{5}$Ge$_{3}$ parent compound. The present {\em ab-initio} study focusses…
Spinel ferrite Cu1-xZnxFe2O4 nanofibers over a compositional range 0 < x < 1 were prepared by electrospinning combined with sol-gel method. The influence of Zn2+ ions substitution on morphology, structure, and magnetic properties of copper…
Fe4N is a well-known anti-perovskite compound exhibiting high magnetization, high chemical stability, low coercivity, high Curie temperature, and high spin-polarization ratio. Therefore, it is a viable candidate for applications in…
Nowadays ferromagnetism is often found in potential diluted magnetic semiconductor systems. However, many authors argue that the observed ferromagnetism stems from ferromagnetic precipitates or spinodal decomposition rather than from…
Polar crystal surfaces play an important role in the functionality of many materials, and have been studied extensively over many decades. In this article, a theoretical framework is presented that extends existing theories by placing the…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
We report the electronic structure studies of well characterized polycrystalline Zn_{1-x}Fe_xO (x = 0.0, 0.01, 0.03, and 0.05) nanorods synthesized by a co-precipitation method through x-ray absorption fine structure (XAFS). X-ray…
We find that thin peptide films and coatings doped with metallic nanoparticles are more stable due to the role of electromagnetic fluctuations. It is shown that for the doped freestanding in vacuum peptide film the Casimir attraction…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
The stability and growth or dissolution of a single surface nanobubble on a chemically patterned surface are studied by Molecular Dynamics (MD) simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. Our simulations…
The mechanism of superconductivity in pnictides is discussed through direct doping in superconducting FeAs and also in charge reservoir REO layers. The un-doped SmFeAsO is charge neutral SDW (Spin Density Wave) compound with magnetic…
Here we demonstrate a method to tune ferroelectric imprint, which is stable in time, based on the coupling between the non-switchable polarization of ZnO and switchable polarization of PbZrxTi(1-x)O3. SrRuO3/PbZrxTi(1-x)O3 /ZnO/SrRuO3…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
We present a thorough analysis of the foundations of models of stabilization of negative capacitance (NC) in a ferroelectric (FE) layer by capacitance matching to a dielectric layer, which claim that the FE is stabilized in a low…
Free electrons can screen out long-range Coulomb interaction and destroy the polar distortion in some ferroelectric materials, whereas the coexistence of polar distortion and metallicity were found in several non-central-symmetric metals…