We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with thousands to hund
red thousand atoms, as given in most nanostructures. The use of AEPs allows to bypass a self-consistent procedure and to address eigenstates around a certain region of the spectrum (e.g., around the band gap). The bulk AEP construction requires two simple DFT calculations of slightly deformed elongated cells. The ensuing AEPs are given on a fine reciprocal space grid, including the small reciprocal vector components, are free of parameters, and involve no fitting procedure. We further show how to connect the AEPs of different bulk materials, which is necessary to obtain accurate band offsets. We derive a total of 20 AEPs for III-V, II-VI and group IV semiconductors and demonstrate their accuracy and transferability by comparison to DFT calculations of strained bulk structures, quantum wells with varying thickness, and semiconductor alloys.
We investigate the effects of point charge defects on the single particle electronic structure, emission energies, fine structure splitting and oscillator strengths of excitonic transitions in strained In$_{0.6}$Ga$_{0.4}$As/GaAs and strain-free GaAs
/Al$_{0.3}$Ga$_{0.7}$As quantum dots. We find that the charged defects significantly modify the single particle electronic structure and excitonic spectra in both strained and strain-free structures. However, the excitonic fine structure splitting, polarization anisotropy and polarization direction in strained quantum dots remain nearly unaffected, while significant changes are observed for strain-free quantum dots.
We present experimental magnetotunneling results and atomistic pseudopotential calculations of quasiparticle electron and hole wave functions of self-assembled InAs/GaAs quantum dots. The combination of a predictive theory along with the experimental
results allows us to gain direct insight into the quantum states. We monitor the effects of (i) correlations, (ii) atomistic symmetry and (iii) piezoelectricity on the confined carriers and (iv) observe a peculiar charging sequence of holes that violates the Aufbau principle.
