Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …

Using first-principles theory, we investigated the most stable configuration for the Rh dopant
on a MoSe2 monolayer, and the interaction of the Rh-doped MoSe2 (Rh-MoSe2) monolayer …

First-principles calculations have evolved from mere aids in explaining and supporting
experiments to powerful tools for predicting new materials and their properties. In the first …

Wide-band-gap GaN and Ga-rich InGaN alloys, with energy gaps covering the blue and
near-ultraviolet parts of the electromagnetic spectrum, are one group of the dominant …

We carried out the first-principle study of four types of SF 6 decompositions adsorbed on
pristine and Cu atom decorated hexagonal InN monolayer. The adsorption structures …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

The optical properties of wurtzite-structured InN grown on sapphire substrates by molecular-
beam epitaxy have been characterized by optical absorption, photoluminescence, and …

SnO 2 is a prototype “transparent conductor,” exhibiting the contradictory properties of high
metallic conductivity due to massive structural nonstoichiometry with nearly complete …

New developments in theoretical studies of defects and impurities in III-Nitrides as pertinent
to compensation and recombination in these materials are discussed. New results on …