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Self-consistent full-band modeling of quantum semiconductor nanostructures

We model a semiconductor nanostructure in term of empirical pseudopotentials. In order to reduce the size of the problem, we use a Bulk Band Expansion (BBE) of the system wavefunction. Due to the nonorthogonality of the Bulk wavefunctions between different semiconductors, the BBE leads to a generalized eigenvalue problem for the Schrodinger equation which can be easily solved with standard numerical algorithm. In order to be able to include charge rearrangement, doping and external potentials, we self-consistently couple the full-band Schrodinger equation with the Poisson equation.