Related papers: On the structure of the Si(103) surface
In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase…
The interaction of cobalt atoms with silicon (111) surface has been investigated by means of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). Besides the Co silicide islands, we have successfully distinguished…
We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
A new real space quantum mechanical approach with local field effects included is applied to the calculation of the optical properties of silicon nanocrystals. Silicon ellipsoids are studied and the role of surface polarization is discussed…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
The energetic stability and electronic properties of hydrogenated silicon carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures are investigated using first-principles calculations within density functional theory…
Silicene is becoming one of the most important two-dimensional materials. In this work, EEL Spectra were calculated for alfa-silicene (flat), and beta-silicene (low-buckled, and theoretically the most stable). Band structures were…
The nanoparticle Co3Si (P63/mmc) displays remarkable magnetism [Appl. Phys. Lett. 108, 152406 (2016)], we thus searched cobalt silicides and several phases are searched including a Cmcm with 60 meV/atom lower than that of P63/mmc. A…
Silicene, the two-dimensional (2D) allotrope of silicon has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…
Reorienting polyatomic ions such as NH4+ and NO3- exhibit weak magnetic fields because the ions at the extremities trace out current loops; if the periodic reorientations become long-range ordered (i.e. gearing of neighboring NO3-), then…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We present recent Monte Carlo results on surfaces of bcc-structured binary alloys which undergo an order-disorder phase transformation in the bulk. In particular, we discuss surface order and surface induced disorder at the bulk transition…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Employing high-vacuum electrospray deposition and scanning tunneling microscopy, we investigated how individual poly(3-hexylthiophene) (P3HT) chains navigated on the periodic energy landscape of a reconstructed Au(111) surface. The…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…