Related papers: Atomic and electronic structures of a vacancy in a…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
This study provides a new insight into the processes which occur when thin film hydrogenated amorphous silicon is subjected to UV laser irradiation in the presence of oxygen. It achieves this by observing the effects of subjecting the films…
We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous samples with different structural features were used to analyze…
We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
The low-temperature properties of amorphous solids are widely believed to be controlled by low-frequency quasi-localized modes. What governs their spatial structure and density is however debated. We study these questions numerically in…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…
The recent synthesis of a four-fold silylated sila-adamantane molecule (C$_{24}$H$_{72}$Si$_{14}$, T$_d$), [J. Fischer, J. Baumgartner, and C. Marschner, {\it Science} {\bf 310,} (2005) 825] is the first attempt of making the silicon…
The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting…
Defects in wide-bandgap semiconductors provide a pathway for applications in quantum information and sensing in solid state materials. The silicon vacancy in silicon carbide has recently emerged as a new candidate for optical control of…
Our investigations on porous Si show that on increase of pressure it undergoes crystalline phase transitions instead of pressure induced amorphization - claimed earlier, and the amorphous phase appears only on release of pressure. This…
The preferentially (220) orientated polycrystalline silicon films have been fabricated by performing photon-involved rapid thermal annealing upon amorphous silicon films. In contrast, conventional thermal annealing of the silicon amorphous…
The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
We incorporate the role of free volume in the density function of the amorphous structure and study its effects on the stability of such structures. The Density Functional Theory is used to explore this ``Free Volume Model'' of the…
We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
A thorough critical analysis of the theoretical relationships between the bond-angle dispersion in a-Si and the width of the transverse optical (TO) Raman peak is presented. It is shown that the discrepancies between them are drastically…