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SiO 2 in density functional theory and beyond
Author(s) -
MartinSamos L.,
Bussi G.,
Ruini A.,
Molinari E.,
Caldas M. J.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046283
Subject(s) - amorphous solid , density functional theory , band gap , condensed matter physics , quartz , density of states , field (mathematics) , materials science , physics , statistical physics , quantum mechanics , chemistry , mathematics , crystallography , pure mathematics , composite material
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.