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
Pulci, O., Marsili, M., Gori, P., Palummo, M., Cricenti, A., Bechstedt, F., et al. (2006). Geometry and electronic band structure of surfaces: the case of Ge(111): Sn and C(111). APPLIED PHYSICS. A, MATERIALS SCIENCE & PROCESSING, 85(4), 361-369 [10.1007/s00339-006-3694-x].
Geometry and electronic band structure of surfaces: the case of Ge(111): Sn and C(111)
PULCI, OLIVIA;MARSILI, MARGHERITA;PALUMMO, MAURIZIA;DEL SOLE, RODOLFO
2006-01-01
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 approximationI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
