Related papers: Site preference and diffusion behaviors of H influ…
Due to the increased commercial availability, wide-bandgap semiconductors and their radiation hardness have recently received increased interest from the particle physics community. 4H-Silicon Carbide (SiC), especially, is an attractive…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
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…
Using first-principle simulations for the probability density of finding a 3He atom in the vicinity of the screw dislocation in solid 4He, we determine the binding energy to the dislocation nucleus E_B = 0.8 \pm 0.1 K and the density of…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
Understanding helium accumulation in plasma-facing or structural materials in a fusion reactor starts from uncovering the details of the migration of single and paired He interstitials. We have carried out a first-principles density…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…
We present studies on crystal structure and ionic diffusion behaviors of superionic Cu$_{2-\delta}$Se ($\delta$=0, 0.04, and 0.2) by utilizing neutron powder diffraction and quasi-elastic neutron scattering. In the superionic phase, the…
SiC is a promising substrate for Si-on-insulator (SOI) wafers for efficient thermal management owing to its high thermal conductivity and large bandgap. However, fabricating a Si device layer on a SiC substrate with a high and uniform…
The compression of SH$_2$ and its subsequent decomposition to SH$_3$, presumably in a cubic Im$\overline{3}$m structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed $T_c$ to date, 203…
We have investigated the superfluid transition of He-3 in a 99.5% porosity silica aerogel. This very dilute sample shows behaviour intermediary between bulk He-3 and He-3 confined to the denser aerogels previously studied. We present data…
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…
Color centers in silicon carbide (SiC) have demonstrated significant promise for quantum information processing. However, the undesirable ionization process that occurs during optical manipulation frequently causes fluctuations in the…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
Boron (B) has the potential for generating an intermediate band in cubic silicon carbide (3C-SiC), turning this material into a highly efficient absorber for single-junction solar cells. The formation of a delocalized band demands high…
(Al,Cr)2O3 coatings with Al/(Al+Cr) = 0.5 or Al = 70 at.%, doped with 0, 5 or 10 at.% Si, were deposited on hard metal and Si(100) substrates to elucidate the influence of Si on the resulting coatings. The chemical analysis of the coatings…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…
The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…