Marquardt, O,Schulz, S,Freysoldt, C,Boeck, S,Hickel, T,O'Reilly, EP,Neugebauer, J

2012

June

Optical and Quantum Electronics

A flexible, plane-wave based multiband k center dot p model

Validated

()

Nanostructures Electronic properties Multiband k p formalism QUANTUM DOTS

44

183

188

In this work, we present a highly generalized implementation of multiband models. We have achieved a high efficiency of our approach by incorporating it in a plane-wave 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 model. By employing a 14-band 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 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.

10.1007/s11082-011-9506-3