Publication Date:
2011
Short description:
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]
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.
Iris type:
Articolo su rivista
Keywords:
SiO2; electronic properties; amorphous systems; mobility gap
List of contributors:
L., Martin Samos; G., Bussi; Ruini, Alice; Molinari, Elisa; M. J., Caldas
Published in: