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Through experimental study, we reveal superlubricity as the mechanism of self-retracting motion of micrometer sized graphite flakes on graphite platforms by correlating respectively the lock-up or self-retraction states with the…
We have studied by means of Density-Functional calculations the wetting properties of Ar and Ne adsorbed on a plane whose adsorption properties simulate the Li and Na surfaces. We use reliable ab-initio potentials to model the gas-substrate…
We present the magnetization energy and magnetic moments of 3d monowires aligned along the step edges of Pt (533) and (322) vicinal substrates. We employ an electronic structure method which scales linearly with the size of the system. This…
Recent experiments showed that the robust charge-ordering in manganites can be weakened by reducing the grain size down to nanoscale. Weak ferromagnetism was evidenced in both nanoparticles and nanowires of charge-ordered manganites. To…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
A number of recent experiments have highlighted a remarkable transformation of a large cuprate Fermi surface into small pockets in the underdoped region signalling a breakdown of a conventional Fermi liquid theory in the PG phase. A few…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
An existence of predominant symmetrical spin configuration (spin polarised phase) and "diluted" density of states (pseudo-gap) in a layer under the Fermi level in a quantum wire is predicted. The condition of cross-over from non-polarised…
Germanium nanostructures offer significant potential in developing advanced integrated circuit and disruptive quantum technologies, yet achieving both scalability and high carrier mobility remains a challenge in materials science. Here, we…
PtSe$_2$ is a promising 2D material for nanoelectromechanical sensing and photodetection in the infrared regime. One of its most compelling features is the facile synthesis at temperatures below 500 {\deg}C, which is compatible with current…
We present the structure of the fully relaxed (001) surface of the half-metallic manganite La0.7Sr0.3MnO3, calculated using density functional theory within the generalized gradient approximation (GGA). Two relevant ferroelastic order…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
Plasmonic nano structures such as wire waveguides or antennas are key building blocks for novel highly integrated photonics. A quantitative understanding of the optical material properties of individual structures on the nanoscale is thus…
PtBi$_2$ is a polymorphic system with interesting electronic properties. Here we report optimized crystal growth and structural characterization of pyrite-type and trigonal modification of PtBi$_2$. Selected area electron diffraction, X-ray…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
Stress resulting from mismatch between a substrate and an adsorbed material has often been thought to be the driving force for the self-assembly of nanoscale structures. Bi nanolines self-assemble on Si(001), and are remarkable for their…
Site-controlled quantum dots formed during the deposition of (Al)GaAs layers by metalorganic vapor-phase epitaxy on GaAs(111)B substrates patterned with inverted pyramids result in geometric and compositional self-ordering along the…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…