A long-standing limitation of first-principles calculations of substitutional alloy phase
diagrams is the difficulty in accounting for lattice vibrations. A survey of the theoretical and …

The electronic structure of interfaces between lattice-mismatched semiconductors is
sensitive to the strain. We compare two approaches for calculating such inhomogeneous …

Abstract The rocksalt-structure PbS, PbSe, and PbTe semiconductors and their alloys exhibit
a series of electronic-structure anomalies relative to the II-VI system, including the …

Modern crystal-growth techniques, such as molecular beam epitaxy or metal–organic
chemical-vapour deposition, are capable of producing prescribed crystal structures …

The rational design of molecules and materials is becoming more and more important. With
the advent of powerful computer systems and sophisticated algorithms, quantum chemistry …

Strained epitaxy has been shown to produce pyramidal-shaped quantum dot structures by
single-step epitaxy. In this paper we examine the strain tensor in these quantum dots using a …

In contrast to pseudobinary alloys, the relative number of bonds in quaternary alloys cannot
be determined uniquely from the composition. Indeed, we do not know if the Ga 0.5 In 0.5 As …

Abstract (Cu1‐xAgx) 2ZnSnS4 (CAZTS) and (Cu1‐xAgx) 2ZnSnSe4 (CAZTSe) solid
solutions with 0≤ x≤ 1.0 were synthesized. Their crystal structures were analyzed by …

Using a combination of first-principles total energies, a cluster expansion technique, and
Monte Carlo simulations, we have studied the Li/Co ordering in LiCoO 2 and Li-vacancy/Co …

The importance of vibrational effects on the phase stability of Cu-Au alloys is investigated via
a combination of first-principles linear response calculations and a statistical mechanics …