We present the first-principle electronic structure calculation on an amorphous material including many-body corrections within the GW approximation. We show that the inclusion of the local field effects in the exchange-correlation potential is crucial to quantitatively describe amorphous systems and defect states. We show that the mobility gap of amorphous silica coincides with the band gap of quartz, contrary to the traditional picture and the densityfunctional theory results.
SiO(2) in density functional theory and beyond / L., Martin Samos; G., Bussi; Ruini, Alice; Molinari, Elisa; M. J., Caldas. - In: PHYSICA STATUS SOLIDI B-BASIC RESEARCH. - ISSN 0370-1972. - ELETTRONICO. - 248:5(2011), pp. 1061-1066. [10.1002/pssb.201046283]
SiO(2) in density functional theory and beyond
RUINI, Alice;MOLINARI, Elisa;
2011
Abstract
We present the first-principle electronic structure calculation on an amorphous material including many-body corrections within the GW approximation. We show that the inclusion of the local field effects in the exchange-correlation potential is crucial to quantitatively describe amorphous systems and defect states. We show that the mobility gap of amorphous silica coincides with the band gap of quartz, contrary to the traditional picture and the densityfunctional theory results.
Pubblicazioni consigliate
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
