Semiempirical pseudopotential approach for nitride-based nanostructures and {\it ab initio} based passivation of free surfaces

2013

We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures, where \textit{ab initio} methods are both too costly and insufficiently accurate at the level of the local-density approximation, while mesoscopic effective-mass approaches are inapplicable due to the small size of the structures along, at least, one dimension. In this work we improve the traditional pseudopotential method by a two-step process: First, we invert a set of self-consistently determined screened {\it ab initio} potentials in wurtzite GaN for a ra…