The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

In recent times, the demand for electrical energy is increased to such an extent that the
scientific research has to be focused on the development of materials that fulfil the growing …

We present converged ab initio calculations of the optical absorption spectra of single-layer,
double-layer, and bulk MoS 2. Both the quasiparticle-energy calculations (on the level of the …

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 …

; 124, 219906 (2006)]} XC functional. The band gap of InGaN alloys as a function of In
content is calculated and a strong bowing at low In content is found, described by bowing …

First-principles modeling of systems with localized d states is currently a great challenge in
condensed-matter physics. Density-functional theory in the standard local-density …

I? rst heard of k· p in a course on semiconductor physics taught by my thesis adviser William
Paul at Harvard in the fall of 1956. He presented the k· p Hamiltonian as a semiempirical …

The electronic structure of crystalline ZrO 2 and HfO 2 in the cubic, tetragonal, and
monoclinic phase has been investigated using many-body perturbation theory in the GW …

We report Auger recombination rates for wurtzite InGaN calculated from first-principles
density-functional and many-body-perturbation theory. Two different mechanisms are …