Hydrogen is a ubiquitous impurity in diamond but in contrast to other group IV materials the
microscopic structure adopted in bulk material has largely remained elusive. It has therefore …

The annealing kinetics of mobile intrinsic defects in cubic SiC is investigated by an ab initio
method based on density-functional theory. The interstitial-vacancy recombination, the …

Ab initio cluster and supercell methods are used to investigate the local geometry and
optical properties of hydrogen defects in diamond. For an isolated impurity, the bond …

Efficient catalytic hydrogenation of nitroarenes to anilines with molecular hydrogen at room
temperature is still a challenge. In this study, this transformation was achieved by using a …

The diffusion of Ag impurities in bulk 3C–SiC is studied using ab initio methods based on
density functional theory. This work is motivated by the desire to reduce transport of …

Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its
potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells, it is …

Fluorescent paramagnetic defects in solids have become attractive systems for quantum
information processing in recent years. One of the leading contenders is the negatively …

Defects influence the properties and functionality of all crystalline materials. For instance,
point defects participate in electronic (eg carrier generation and recombination) and optical …

Ab initio supercell calculations have been carried out to investigate clusters of carbon
interstitials in 3C-and 4H-SiC. Based on the calculated formation energies, the complex …

Issues related to the production of radiation defects in silicon carbide of various polytypes
and with differing conductivity types and concentrations of charge carriers as a result of …