Abstract
In this work, we present a highly generalized implementation of multiband \({\mathbf{k}\cdot\mathbf{p}}\) 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 \({\mathbf{k}\cdot\mathbf{p}}\) model. By employing a 14-band \({\mathbf{k}\cdot\mathbf{p}}\) 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 \({\mathbf{k}\cdot\mathbf{p}}\) 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.
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Marquardt, O., Schulz, S., Freysoldt, C. et al. A flexible, plane-wave based multiband \({\mathbf{k}\cdot\mathbf{p}}\) model. Opt Quant Electron 44, 183–188 (2012). https://doi.org/10.1007/s11082-011-9506-3
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DOI: https://doi.org/10.1007/s11082-011-9506-3