Role of magnetic doping in topological HgTe and application of the Gram–Schmidt method for computing impurity states in quantum wells

Abstract The quantum spin Hall effect in non-magnetic and Mn-doped HgTe quantum well (QW) is strongly affected by Kondo scattering of edge electrons by holes localized on acceptors. A generalized eigenvalue method is usually employed for determining impurity binding energies from the multiband Kohn–Luttinger Hamiltonians in bulk samples and semiconductor quantum structures. Such an approach provides accurate values of the level positions but its applicability for determining the impurity localization radius can be questioned. As an alternative method we propose here the Gram–Schmidt orthogonalization procedure allowing to employ the standard eigenvalue algorithms and, thus, to determine both impurity level energies and the set of normalized eigenvectors. We apply this approach to singly-ionized acceptor states in HgTe QWs and obtain impurity level energies and localization radiuses even for states degenerate with the continuum of band states. Such information allows us to assess the energy of bound magnetic polarons in QWs doped with magnetic ions. We determine the polaron energies and discuss consequences of the resonant polaron formation on band transport in the bulk samples and QWs in the regimes of quantum Hall effects.