We present a first-principles calculation of the geometry and of the electronic structure for the C(111)(2x1) surface. We find that this surface reconstructs with pi-bonded chains without any significant dimerization or buckling. At the DFT level, it appears semimetallic, in agreement with previous calculations, but in contrast to experimental evidence. Even the introduction of quasi-particle corrections within the usual GW scheme does not lead to the opening of the gap between surface states. Quasiparticle corrections to the surface band structure are hence calculated within a self-consistent GW scheme. A gap of about 1 eV is found between the surface states, thus finally solving the discrepancy between theory and experiment.

Marsili, M., Pulci, O., Bechstedt, F., DEL SOLE, R. (2005). Electronic structure of the C(111) surface: Solution by self-consistent many-body calculations. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 72(11) [10.1103/PhysRevB.72.115415].

Electronic structure of the C(111) surface: Solution by self-consistent many-body calculations

MARSILI, MARGHERITA;PULCI, OLIVIA;DEL SOLE, RODOLFO
2005

Abstract

We present a first-principles calculation of the geometry and of the electronic structure for the C(111)(2x1) surface. We find that this surface reconstructs with pi-bonded chains without any significant dimerization or buckling. At the DFT level, it appears semimetallic, in agreement with previous calculations, but in contrast to experimental evidence. Even the introduction of quasi-particle corrections within the usual GW scheme does not lead to the opening of the gap between surface states. Quasiparticle corrections to the surface band structure are hence calculated within a self-consistent GW scheme. A gap of about 1 eV is found between the surface states, thus finally solving the discrepancy between theory and experiment.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - Fisica della Materia
English
Marsili, M., Pulci, O., Bechstedt, F., DEL SOLE, R. (2005). Electronic structure of the C(111) surface: Solution by self-consistent many-body calculations. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 72(11) [10.1103/PhysRevB.72.115415].
Marsili, M; Pulci, O; Bechstedt, F; DEL SOLE, R
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/174413
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