Related papers: On the origin and the structure of the first sharp…
The structural origin of the first sharp diffraction peak (FSDP) in amorphous silica is studied by analyzing chemical and radial ordering of silicon (Si) and oxygen (O) atoms in binary amorphous networks. The study shows that the chemical…
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The…
Positional disorder has been introduced into the atomic structure of certain crystalline lattices, and the orientationally-averaged structure factor S(k) and pair-correlation function g(r) of these disordered lattices have been studied.…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Boson peak (BP) dynamics refers to the universal excitation in the terahertz region of glass. In this study, the universal dynamics of BP were quantitatively evaluated in various glassy materials based on the heterogeneous elasticity theory…
Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
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…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
In 1985, Beeman, Tsu and Thorpe established an almost linear relation between the Raman transverse-optic (TO) peak width and the spread in mean bond angle in a-Si. This relation is often used to estimate the latter quantity in experiments.…
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 set of high resolution zero-degree inelastic proton scattering data on 24Mg, 28Si, 32S, and 40Ca provides new insight into the long-standing puzzle of the origin of fragmentation of the Giant Dipole Resonance (GDR) in sd-shell nuclei.…
Glasses are known to have medium range order (MRO) but its link to any experimentally measurable quantity is still ambiguous. The first sharp diffraction peak (FSDP) in structure-factor S(q) obtained from diffraction experiments on glasses…
A high quality amorphous silicon (a-Si) nanostructures has grown experimentally to study the origin of light emission and the quantum confinement effect in a-Si. The quantum confinement effect increases the band gap of material as the size…
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to…
We theoretically discuss the physical origin of the dielectric constants [{\epsilon}({\omega})] and second harmonic generation coefficients [\{chi}(2)({\omega})] of the ABA-stacked two-dimensional graphene-like silicon carbide (2D-SiC) with…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
We have performed first principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides:…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…