Related papers: Atomistic structure of amorphous silicon nitride f…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
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…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
Stoichiometric SiNx layers (x = [N]/[Si] = 1.33) are doped with Si atoms by ultra-low energy ion implantation (ULE-II) and subsequently annealed at different temperatures in inert ambient conditions. Detailed material and memory cells…
The mechanical properties of the stoichiometric B2 $\beta$-phase of NiAl are well established, however the effect of off-stoichiometric composition on the fracture toughness has not yet been systematically studied over the entire…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Amorphous boron nitride (\textrm{$\alpha$}-BN) is a promising ultrathin barrier for nanoelectronics, yet the atomistic mechanisms governing its chemical stability remain poorly understood. Here, we investigate the structure-property…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states which are sensitive to the single-ion-anisotropy (SIA) energy ($D$), and intrachain ($J_{0}$) and interchain ($J'_{i}$) exchange energy…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…