General boundary conditions for the envelope function in multiband k.p model

Abstract

We have derived general boundary conditions (BC) for the multiband envelope functions (which do not contain spurious solutions) in semiconductor heterostructures with abrupt heterointerfaces. These BC require the conservation of the probability flux density normal to the interface and guarantee that the multiband Hamiltonian be self--adjoint. The BC are energy independent and are characteristic properties of the interface. Calculations have been performed of the effect of the general BC on the electron energy levels in a potential well with infinite potential barriers using a coupled two band model. The connection with other approaches to determining BC for the envelope function and to the spurious solution problem in the multiband k.p model are discussed.