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 …

This paper reviews the recent developments in first-principles total energy studies of the
phenomenological equilibrium'doping limit rule'that governs the maximum electrical …

We have studied electronic structure, energetics, and migration of hydrogen and hydrogen
complexes in GaN, based on first-principles total-energy calculations. Our calculations …

Hydrogen-related defects and oxygen vacancies in silica are analyzed using first-principles
density-functional calculations. Energetics, structures, charge-state levels, and hyperfine …

This paper first describes the quantitative determination of the static and dynamic properties
of the locally stable states of monatomic hydrogen dissolved in crystalline silicon: H+, H 0 …

The properties of materials are often controlled by defects and impurities. This is particularly
true in the case of semiconductors, where the incorporation of impurities in small …

Hydrogen is known to passivate Si dangling bonds at the Si− SiO 2 interface, but the
subsequent arrival of H+ at the interface causes depassivation of Si-H bonds. Here we …

We present a simple and efficient approach to evaluate the formation energy and, in
particular, the ionization energy (IE) of charged defects in two-dimensional (2D) systems …

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 …

The structural and electronic properties of beryllium substitutional acceptors and interstitial
donors in GaN are investigated using first-principles calculations based on pseudopotentials …