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SiO 2 in density functional theory and beyond

2010; Wiley; Volume: 248; Issue: 5 Linguagem: Inglês

10.1002/pssb.201046283

1521-3951

Layla Martin‐Samos, Giovanni Bussi, Alice Ruini, Elisa Molinari, Marília Caldas,

Advanced Condensed Matter Physics

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.