A flexible, plane-wave based multiband k ·p model

In this work, we present a highly generalized implementation of multiband k · p models. We have achieved a high efficiency of our approach by incorporating it in a planewave framework within the Density Functional Theory package S/PHI/nX. To demonstrate the flexibility and applicability of our code, we have chosen two example studies that are directly accessible with the standard eight-band k · p model. By employing a 14-band k · p model for the description of pyramidal InAs/GaAs quantum dots (QDs), we show that this model is able to accomodate for the correct symmetry of the underlying zincblende lattice, which is not reflected in the standard eight-band model. Our second example provides a description of site-controlled (111)-oriented InGaAs/GaAs QDs. The extremely small aspect ratio of these QDs makes a description using conventional k · p Hamiltonians computationally highly expensive.We have therefore rotated the standard eight-band Hamiltonian, to suit the description of these systems. The studies of electronic properties of the above mentioned model systems demonstrate the efficiency and flexibility of our approach.