Ab initio calculation of ground- and excited-state properties of surfaces. [Ge(111):As and Si(111):As]
Conference
·
OSTI ID:6539141
A new approach for surface studies using the density functional formalism for structural determination and a first principles many-body theory for the quasiparticle surface state energies is discussed. The many-body calculation involves the evaluation of the electron self-energy operator including both local fields and dynamical screening effects. Results for the Ge(111):As and Si(111):As surface are in excellent agreement with recent angle-resolved photoemission data and show a substantially larger gap between the empty and occupied surface states in comparison to local density functional calculations.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6539141
- Report Number(s):
- LBL-23258; CONF-8704127-1; ON: DE87009551
- Resource Relation:
- Conference: Asia Pacific symposium on surface physics, Shanghai, China, 14 Apr 1987; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
Similar Records
Many-body calculation of surface states: As on Ge(111)
Theory of quasiparticle surface states in semiconductor surfaces
Importance of bulk excitations and coherent electron-photon-phonon scattering in photoemission from PbTe(111): Ab initio theory with experimental comparisons
Journal Article
·
Mon Apr 13 00:00:00 EDT 1987
· Phys. Rev. Lett.; (United States)
·
OSTI ID:6539141
Theory of quasiparticle surface states in semiconductor surfaces
Journal Article
·
Mon Aug 15 00:00:00 EDT 1988
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:6539141
Importance of bulk excitations and coherent electron-photon-phonon scattering in photoemission from PbTe(111): Ab initio theory with experimental comparisons
Journal Article
·
Fri Sep 17 00:00:00 EDT 2021
· Physical Review B
·
OSTI ID:6539141
+2 more