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.

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]

SiO(2) in density functional theory and beyond

RUINI, Alice;MOLINARI, Elisa;
2011

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.
2011
248
5
1061
1066
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]
L., Martin Samos; G., Bussi; Ruini, Alice; Molinari, Elisa; M. J., Caldas
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/668246
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