On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors.

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much larger, at about 10% or better. When comparing experimental and theoretical lattice constants and bulk modulus we have included zero-point phonon effects. These effects make the experimental reference lattice constants 0.019 Å smaller on average while making the bulk modulus 4.3 GPa stiffer on average. According to our study, the overall best performing density functional approximations for determining the structure and elastic properties are the PBEsol functional, the two hybrid density functionals PBE0 and HSE (Heyd, Scuseria, and Ernzerhof), as well as the AM05 functional.

Optical fluence modelling for ultraviolet light emitting diode-based water treatment systems.

This work presents a validated optical fluence rate model optimised for ultraviolet light-emitting diodes (UV-LEDs), which allow a very wide range of emission wavelengths and source geometries to be used in water treatment units. The model is based on a Monte Carlo approach, in which an incremental ray-tracing algorithm is used to calculate the local volumetric rate of energy absorption and subsequently convert it to the local fluence rate distribution for an UV-LED water treatment chamber of arbitrary design. The model includes contributions from optical reflections and scattering by treatment chamber walls and from scattering due to particulates and/or microorganisms. The model successfully predicts optical fluence rates in point-of-use water treatment units, as verified using biodosimetry with MS-2 bacteriophage at a UV-LED emission wavelength of 254 nm. The effects of chamber geometry are also modelled effectively and are consistent with the inactivation data for E. coli at 254 nm. The data indicate that this model is suitable for application in the design and optimisation of UV-LED-based water treatment systems.

Electronic structure and local distortions in epitaxial ScGaN films.

High energy resolution fluorescence-detected x-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure ScxGa1-xN films with x ≤ 0.059. Sc atoms are found to substitute for Ga atoms, accompanied by a local distortion involving an increase in the internal lattice parameter u around the Sc atoms. The local bonding and electronic structure at Sc are not affected strongly by the strain state or the defect microstructure of the films. These data are consistent with theoretical predictions regarding the electronic structure of dilute Sc(x)Ga(1-x)N alloys.

Mg doping affects dislocation core structures in GaN.

Aberration-corrected scanning transmission electron microscopy was used to investigate the core structures of threading dislocations in undoped GaN films with both high and low dislocation densities, and in a comparable high dislocation density Mg-doped GaN film. All a-type dislocations in all samples have a 5/7-atom core structure. In contrast, most (a+c)-type dislocations in undoped GaN dissociate due to local strain variations from nearby dislocations. In contrast, Mg doping prevents (a+c)-type dislocation dissociation. Our data indicate that Mg affects dislocation cores in GaN significantly.