In the framework of the envelope function approximation, the wave functions of electrons localized at shallow donors P, As, Sb in Ge are calculated taking into account the valley-orbit coupling caused by the donor short-range potential. It is proposed an approach that makes it possible to include inter-valley mixing in the equation for a multi-component envelope function. The calculation of the effects of the valley-orbit interaction was carried out according to the perturbation theory, while the "bare" single-valley functions were found using the Ritz method. The parameters of the short-range part of the potential and the coefficient of inter-valley mixing were found individually for each donor, making it possible to obtain the best agreement with the results of experimental measurements of the energies of the singlet and triplet states. The envelope functions of the 1s(A1) and 1s(T2) states are calculated. The parameters of the valley-orbit interaction are found for each donor. It is also shown how the functions of the excited 2s, 2p0, 2p±, 3p0 states should be modified in order to remain orthogonal to the singlet and triplet functions within the framework of a more rigorous multivalley model.
Self-consistent procedure including envelope function normalization for full-zone Schrödinger-Poisson problems with transmitting boundary conditions
