Applied Physics A

, Volume 85, Issue 4, pp 361–369

Geometry and electronic band structure of surfaces: the case of Ge(111):Sn and C(111)

  • O. Pulci
  • M. Marsili
  • P. Gori
  • M. Palummo
  • A. Cricenti
  • F. Bechstedt
  • R. Del Sole
Article

DOI: 10.1007/s00339-006-3694-x

Cite this article as:
Pulci, O., Marsili, M., Gori, P. et al. Appl. Phys. A (2006) 85: 361. doi:10.1007/s00339-006-3694-x

Abstract

We present an ab initio study of two semiconductor surfaces, the α phase of Sn on Ge(111) and the cleavage surface of diamond. The theoretical tools used (density functional theory (DFT) and many-body perturbation theory) are discussed in detail, and the advantages and disadvantages of the two approaches are pointed out. We show that in the case of diamond it is essential to go beyond the DFT single-particle approach, and to introduce quasiparticle effects through the GW approximation.

Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • O. Pulci
    • 1
  • M. Marsili
    • 1
  • P. Gori
    • 2
  • M. Palummo
    • 1
  • A. Cricenti
    • 2
  • F. Bechstedt
    • 3
  • R. Del Sole
    • 1
  1. 1.European Theoretical Spectroscopy Facility (ETSF) and CNR-INFM, CNISM, Department of PhysicsUniversity of Rome ‘Tor Vergata’RomaItaly
  2. 2.CNR, Istituto di Struttura della Materia (ISM)RomaItaly
  3. 3.European Theoretical Spectroscopy Facility (ETSF) and IFTOFriedrich Schiller UniversitätJenaGermany

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