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. [10.1016/0039-6028(85)90536-9]

Green function approach to realistic calculations of the electronic structure of semiconductor interfaces

MOLINARI, Elisa;
1985

Abstract

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.
152
1178
1184
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. [10.1016/0039-6028(85)90536-9]
Molinari, Elisa; G. B., Bachelet; M., Altarelli
File in questo prodotto:
File Dimensione Formato  
SS-152-1178.pdf

non disponibili

Tipologia: Post-print dell'autore (bozza post referaggio)
Dimensione 418.41 kB
Formato Adobe PDF
418.41 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/744508
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 1
  • ???jsp.display-item.citation.isi??? 1
social impact