Self-consistent DFT calculations of electronic states in superlattices and quantum wells with arbitrary compositional and doping profiles

Abstract

A method is described for the self-consistent computation of electronic states of semiconductor superlattices and MQWS with arbitrary compositional and doping profiles within effective mass theory and the envelope function approximation. Non-parabolicity of bulk bands is accounted for by means of the Hellmann-Feynman theorem. Many-body effects are included within local density functional theory; the exchange-correlation potentials obtained using the Tanatar-Ceperley and Ceperley-Alder correlation energies for the two-dimensional and three-dimensional electron gas, respectively, are compared.