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Interface electronic structure by the renormalization method: theory and application to Sb/GaAs

In this paper we present a highly convergent renormalization scheme for the computation of Green's functions of interfaces in the case of tight-binding models. It allows the calculation of the Green's function of the whole infinite system, which is built up of a stack of a semi-infinite solid of material A, an interface region, and a semi-infinite solid of material B. As a first application we analyse the layer-resolved interface electronic structure of Sb/GaAs(110) and compare the results with calculations for (xML)Sb/GaAs(110), x=1,2 and 3. We find several interface states in the fundamental band gap of GaAs(110). Their energy dispersion and orbital composition are discussed in detail. Furthermore, we find that the interface electronic structure of (3ML)Sb/GaAs(110) still differs significantly from that of the system terminated by a semi-infinite Sb crystal.