We present a first-principles systematic study of the electronic structure of SiO2 including the crystalline polymorphs alpha quartz and beta cristobalite, and different types of disorder leading to the amorphous phase. We start from calculations within density functional theory and proceed to more sophisticated quasiparticle calculations according to the GW scheme. Our results show that different origins of disorder have also different impact on atomic and electronic-density fluctuations, which affect the electronic structure and, in particular, the size of the mobility gap in each case.

Unraveling effects of disorder on the electronic structure of SiO2 from first principles / Martin samos, L.; Bussi, Giovanni; Ruini, A.; Molinari, E.; Caldas, M. J.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 81:8(2010), pp. 081202.1-081202.4. [10.1103/PhysRevB.81.081202]

Unraveling effects of disorder on the electronic structure of SiO2 from first principles

Bussi, Giovanni;
2010

Abstract

We present a first-principles systematic study of the electronic structure of SiO2 including the crystalline polymorphs alpha quartz and beta cristobalite, and different types of disorder leading to the amorphous phase. We start from calculations within density functional theory and proceed to more sophisticated quasiparticle calculations according to the GW scheme. Our results show that different origins of disorder have also different impact on atomic and electronic-density fluctuations, which affect the electronic structure and, in particular, the size of the mobility gap in each case.
81
8
1
4
Martin samos, L.; Bussi, Giovanni; Ruini, A.; Molinari, E.; Caldas, M. J.
File in questo prodotto:
File Dimensione Formato  
PhysRevB.81.081202.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 268.36 kB
Formato Adobe PDF
268.36 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.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16167
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 17
  • ???jsp.display-item.citation.isi??? 18
social impact