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.
SiO2 in density functional theory and beyond / Martin-Samos, L.; Bussi, G.; Ruini, A.; Molinari, E.; Caldas, M. J.. - In: PHYSICA STATUS SOLIDI B-BASIC RESEARCH. - ISSN 0370-1972. - 248:5(2011), pp. 1061-1066. [10.1002/pssb.201046283]
SiO2 in density functional theory and beyond
Bussi, G.;
2011-01-01
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.| File | Dimensione | Formato | |
|---|---|---|---|
|
1061_ftp.pdf
non disponibili
Tipologia:
Versione Editoriale (PDF)
Licenza:
Non specificato
Dimensione
317.82 kB
Formato
Adobe PDF
|
317.82 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
