A new method for realistic calculations of the electronic structure of semiconductor interfaces is proposed, which is able to deal with the semi-infinite geometry of the system avoiding the use of repeated slab schemes. The matching formalism due to Garcia-Moliner and Rubio is exploited in order to obtain an explicit expression of the interface Green function on a localized orbital basis set in terms of the bulk band structure of the two component materials. The self-consistency loop scheme based on the Dyson equation — and already successfully applied to the case of defects in semiconductors — is then reformulated in order to treat both the short-range and the long-range (dipole layer) terms in the potential rearrangement. An example is briefly discussed to show that the numerical work required in this procedure is manageable.

Green function approach to realistic calculations of the electronic structure of semiconductor interfaces / Molinari, Elisa; G. B., Bachelet; M., Altarelli. - In: SURFACE SCIENCE. - ISSN 0039-6028. - STAMPA. - 152(1985), pp. 1178-1184.

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